ACCESSION: EA014813
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; 90%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 148
CH$NAME: Cyprodinil
CH$NAME: (4-cyclopropyl-6-methyl-pyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C14H15N3
CH$EXACT_MASS: 225.1260
CH$SMILES: c1ccccc1Nc1nc(C2CC2)cc(C)n1
CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17)
CH$LINK: CAS 121552-61-2
CH$LINK: KEGG C10914
CH$LINK: PUBCHEM CID:86367
CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10774595
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 226.1338
MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -1.63
  65.0386 1 C5H5+ 65.0386 -0.41
  67.029 1 C3H3N2+ 67.0291 -0.37
  67.0416 1 C4H5N+ 67.0417 -0.31
  67.0542 1 C5H7+ 67.0542 -0.4
  68.0494 1 C4H6N+ 68.0495 -0.38
  77.0386 1 C6H5+ 77.0386 0.04
  79.0542 1 C6H7+ 79.0542 -0.08
  80.0495 1 C5H6N+ 80.0495 0.05
  81.0699 1 C6H9+ 81.0699 -0.08
  82.0651 1 C5H8N+ 82.0651 -0.19
  83.0603 1 C4H7N2+ 83.0604 -1.02
  84.0808 1 C5H10N+ 84.0808 0.05
  89.0386 1 C7H5+ 89.0386 -0.19
  91.0542 1 C7H7+ 91.0542 0.04
  92.0495 1 C6H6N+ 92.0495 -0.17
  92.062 1 C7H8+ 92.0621 -0.45
  93.0573 1 C6H7N+ 93.0573 0.1
  94.0651 1 C6H8N+ 94.0651 -0.17
  95.0491 1 C6H7O+ 95.0491 -0.43
  96.0444 1 C5H6NO+ 96.0444 0.62
  104.0495 1 C7H6N+ 104.0495 0.04
  105.0447 1 C6H5N2+ 105.0447 -0.04
  106.0651 1 C7H8N+ 106.0651 0.04
  107.0603 1 C6H7N2+ 107.0604 -0.51
  107.0729 1 C7H9N+ 107.073 -0.47
  108.0682 1 C6H8N2+ 108.0682 0.19
  108.0808 1 C7H10N+ 108.0808 -0.05
  109.076 1 C6H9N2+ 109.076 -0.41
  109.0887 1 C7H11N+ 109.0886 0.73
  110.06 1 C6H8NO+ 110.06 -0.09
  115.0542 1 C9H7+ 115.0542 0.12
  116.0495 1 C8H6N+ 116.0495 -0.05
  117.0447 1 C7H5N2+ 117.0447 -0.3
  117.0573 1 C8H7N+ 117.0573 0.08
  117.0697 1 C9H9+ 117.0699 -1.77
  118.0525 1 C7H6N2+ 118.0525 0
  118.0651 1 C8H8N+ 118.0651 -0.39
  119.0604 1 C7H7N2+ 119.0604 -0.04
  123.0916 1 C7H11N2+ 123.0917 -0.69
  124.0757 1 C7H10NO+ 124.0757 -0.16
  128.0495 1 C9H6N+ 128.0495 0.27
  130.04 1 C7H4N3+ 130.04 0.13
  130.0651 1 C9H8N+ 130.0651 -0.5
  131.0604 1 C8H7N2+ 131.0604 0.04
  132.0682 1 C8H8N2+ 132.0682 -0.07
  133.076 1 C8H9N2+ 133.076 -0.19
  134.06 1 C8H8NO+ 134.06 -0.38
  140.0495 1 C10H6N+ 140.0495 -0.18
  141.0696 1 C11H9+ 141.0699 -1.75
  142.0651 1 C10H8N+ 142.0651 -0.04
  143.0603 1 C9H7N2+ 143.0604 -0.24
  143.0729 1 C10H9N+ 143.073 -0.07
  144.0556 1 C8H6N3+ 144.0556 0.11
  144.0808 1 C10H10N+ 144.0808 0.17
  145.076 1 C9H9N2+ 145.076 -0.03
  148.0871 1 C8H10N3+ 148.0869 1.19
  149.071 1 C8H9N2O+ 149.0709 0.68
  154.0651 1 C11H8N+ 154.0651 -0.1
  156.0681 1 C10H8N2+ 156.0682 -0.38
  157.076 1 C10H9N2+ 157.076 -0.28
  159.0917 1 C10H11N2+ 159.0917 0.1
  165.0697 1 C13H9+ 165.0699 -0.77
  166.0651 1 C12H8N+ 166.0651 -0.09
  167.073 1 C12H9N+ 167.073 0.06
  168.0682 1 C11H8N2+ 168.0682 0.18
  168.0807 1 C12H10N+ 168.0808 -0.21
  169.0636 1 C10H7N3+ 169.0634 0.95
  169.0761 1 C11H9N2+ 169.076 0.15
  170.0837 1 C11H10N2+ 170.0838 -0.76
  171.0916 1 C11H11N2+ 171.0917 -0.67
  180.0804 1 C13H10N+ 180.0808 -2.31
  181.076 1 C12H9N2+ 181.076 -0.3
  182.0838 1 C12H10N2+ 182.0838 -0.05
  182.0964 1 C13H12N+ 182.0964 -0.14
  183.0791 1 C11H9N3+ 183.0791 0.17
  183.0916 1 C12H11N2+ 183.0917 -0.35
  184.0869 1 C11H10N3+ 184.0869 -0.29
  185.1073 1 C12H13N2+ 185.1073 -0.08
  191.0729 1 C14H9N+ 191.073 -0.37
  192.0805 1 C14H10N+ 192.0808 -1.33
  193.076 1 C13H9N2+ 193.076 -0.08
  193.0885 1 C14H11N+ 193.0886 -0.47
  194.0838 1 C13H10N2+ 194.0838 -0.15
  195.0917 1 C13H11N2+ 195.0917 0.39
  196.0867 1 C12H10N3+ 196.0869 -1.09
  197.0946 1 C12H11N3+ 197.0947 -0.96
  198.1026 1 C12H12N3+ 198.1026 0.18
  199.1102 1 C12H13N3+ 199.1104 -0.8
  199.1227 1 C13H15N2+ 199.123 -1.33
  206.0837 1 C14H10N2+ 206.0838 -0.92
  207.0916 1 C14H11N2+ 207.0917 -0.31
  208.0993 1 C14H12N2+ 208.0995 -0.91
  209.1073 1 C14H13N2+ 209.1073 -0.21
  210.1025 1 C13H12N3+ 210.1026 -0.3
  211.1105 1 C13H13N3+ 211.1104 0.53
  224.118 1 C14H14N3+ 224.1182 -1
  226.1337 1 C14H16N3+ 226.1339 -0.81
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
  53.0385 29925.1 9
  65.0386 481090.7 153
  67.029 65881.3 21
  67.0416 48066.8 15
  67.0542 197688.8 63
  68.0494 193489.9 61
  77.0386 598198.2 191
  79.0542 624110.2 199
  80.0495 224060.4 71
  81.0699 412319.5 131
  82.0651 160316.6 51
  83.0603 32546 10
  84.0808 86940.4 27
  89.0386 86995 27
  91.0542 1179806.2 376
  92.0495 685493.5 219
  92.062 125821.9 40
  93.0573 3126702.1 999
  94.0651 210800.3 67
  95.0491 72493.9 23
  96.0444 22558 7
  104.0495 156873.3 50
  105.0447 188454.5 60
  106.0651 1086799.5 347
  107.0603 37849.3 12
  107.0729 101667 32
  108.0682 254393.8 81
  108.0808 1582757.1 505
  109.076 98961.8 31
  109.0887 18288.4 5
  110.06 55050.5 17
  115.0542 79211.4 25
  116.0495 335999.5 107
  117.0447 52982.6 16
  117.0573 207089.8 66
  117.0697 19486.4 6
  118.0525 1015031.1 324
  118.0651 263721.8 84
  119.0604 941910.2 300
  123.0916 34800 11
  124.0757 84086.4 26
  128.0495 44071.6 14
  130.04 35083 11
  130.0651 24739.6 7
  131.0604 374772.9 119
  132.0682 554473.5 177
  133.076 550812.4 175
  134.06 56705.5 18
  140.0495 52264.4 16
  141.0696 20722.1 6
  142.0651 130436.7 41
  143.0603 402234.7 128
  143.0729 23553.6 7
  144.0556 59545.4 19
  144.0808 244400.7 78
  145.076 190421.4 60
  148.0871 42381.8 13
  149.071 24653.2 7
  154.0651 39588.2 12
  156.0681 68383.5 21
  157.076 58330.5 18
  159.0917 180747.2 57
  165.0697 51012.3 16
  166.0651 27021.2 8
  167.073 268786.5 85
  168.0682 130005.9 41
  168.0807 181180.5 57
  169.0636 37380.3 11
  169.0761 103364.5 33
  170.0837 50688.7 16
  171.0916 35621.5 11
  180.0804 39530.1 12
  181.076 97486.6 31
  182.0838 136288.2 43
  182.0964 25407.4 8
  183.0791 96314.3 30
  183.0916 118310.7 37
  184.0869 216359.6 69
  185.1073 99695.2 31
  191.0729 47248.5 15
  192.0805 16627 5
  193.076 261088.4 83
  193.0885 24858.4 7
  194.0838 397275.3 126
  195.0917 20026.8 6
  196.0867 32867.2 10
  197.0946 57499 18
  198.1026 74448.2 23
  199.1102 28420.2 9
  199.1227 16229.6 5
  206.0837 21856.3 6
  207.0916 266303.5 85
  208.0993 123864 39
  209.1073 217700.9 69
  210.1025 554898.8 177
  211.1105 86469.6 27
  224.118 195061.4 62
  226.1337 1090215.9 348
