ACCESSION: EA014807
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; 90%; R=7500; [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 7500
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 -1.07
  65.0386 1 C5H5+ 65.0386 -0.25
  67.029 1 C3H3N2+ 67.0291 -0.51
  67.0416 1 C4H5N+ 67.0417 -1.05
  67.0542 1 C5H7+ 67.0542 -0.1
  68.0495 1 C4H6N+ 68.0495 0.36
  77.0386 1 C6H5+ 77.0386 -0.35
  79.0542 1 C6H7+ 79.0542 -0.34
  80.0495 1 C5H6N+ 80.0495 -0.07
  81.0699 1 C6H9+ 81.0699 -0.33
  82.0651 1 C5H8N+ 82.0651 -0.56
  84.0809 1 C5H10N+ 84.0808 1.83
  89.0385 1 C7H5+ 89.0386 -0.86
  91.0542 1 C7H7+ 91.0542 0.15
  92.0495 1 C6H6N+ 92.0495 0.16
  92.062 1 C7H8+ 92.0621 -0.45
  93.0573 1 C6H7N+ 93.0573 0.32
  94.0651 1 C6H8N+ 94.0651 0.15
  95.0492 1 C6H7O+ 95.0491 0.62
  96.0441 1 C5H6NO+ 96.0444 -2.71
  104.0495 1 C7H6N+ 104.0495 0.04
  105.0448 1 C6H5N2+ 105.0447 0.72
  106.0651 1 C7H8N+ 106.0651 -0.34
  107.073 1 C7H9N+ 107.073 -0.01
  108.0684 1 C6H8N2+ 108.0682 1.58
  108.0808 1 C7H10N+ 108.0808 -0.15
  109.076 1 C6H9N2+ 109.076 -0.32
  110.0602 1 C6H8NO+ 110.06 1.54
  115.0546 1 C9H7+ 115.0542 3.25
  116.0494 1 C8H6N+ 116.0495 -0.31
  117.0452 1 C7H5N2+ 117.0447 4.49
  117.0573 1 C8H7N+ 117.0573 -0.26
  118.0525 1 C7H6N2+ 118.0525 -0.17
  118.065 1 C8H8N+ 118.0651 -1.15
  119.0604 1 C7H7N2+ 119.0604 -0.04
  124.0754 1 C7H10NO+ 124.0757 -2.5
  130.0406 1 C7H4N3+ 130.04 4.59
  130.0654 1 C9H8N+ 130.0651 2.49
  131.0604 1 C8H7N2+ 131.0604 -0.11
  132.0682 1 C8H8N2+ 132.0682 -0.22
  133.076 1 C8H9N2+ 133.076 0.04
  140.0488 1 C10H6N+ 140.0495 -4.97
  142.0651 1 C10H8N+ 142.0651 0.1
  143.0604 1 C9H7N2+ 143.0604 0.39
  144.0551 1 C8H6N3+ 144.0556 -3.7
  144.0807 1 C10H10N+ 144.0808 -0.39
  145.076 1 C9H9N2+ 145.076 -0.51
  148.0866 1 C8H10N3+ 148.0869 -2.39
  154.065 1 C11H8N+ 154.0651 -0.75
  157.0756 1 C10H9N2+ 157.076 -2.45
  159.0916 1 C10H11N2+ 159.0917 -0.78
  165.0699 1 C13H9+ 165.0699 0.26
  166.065 1 C12H8N+ 166.0651 -0.58
  167.073 1 C12H9N+ 167.073 0.06
  168.068 1 C11H8N2+ 168.0682 -1.43
  168.0816 1 C12H10N+ 168.0808 4.78
  169.064 1 C10H7N3+ 169.0634 3.14
  169.0763 1 C11H9N2+ 169.076 1.81
  170.0834 1 C11H10N2+ 170.0838 -2.76
  171.0917 1 C11H11N2+ 171.0917 0.44
  180.0806 1 C13H10N+ 180.0808 -1.09
  181.0764 1 C12H9N2+ 181.076 2.07
  182.0841 1 C12H10N2+ 182.0838 1.48
  183.0812 1 C13H11O+ 183.0804 3.98
  184.0867 1 C11H10N3+ 184.0869 -1.32
  185.1076 1 C12H13N2+ 185.1073 1.43
  191.0732 1 C14H9N+ 191.073 1.15
  192.0815 1 C14H10N+ 192.0808 3.77
  193.0763 1 C13H9N2+ 193.076 1.37
  194.0838 1 C13H10N2+ 194.0838 -0.46
  198.1019 1 C12H12N3+ 198.1026 -3.25
  199.1097 1 C12H13N3+ 199.1104 -3.56
  207.0916 1 C14H11N2+ 207.0917 -0.31
  208.0997 1 C14H12N2+ 208.0995 0.96
  209.1071 1 C14H13N2+ 209.1073 -1.17
  210.1025 1 C13H12N3+ 210.1026 -0.59
  211.11 1 C13H13N3+ 211.1104 -1.89
  224.1181 1 C14H14N3+ 224.1182 -0.64
  226.1348 1 C14H16N3+ 226.1339 4.1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  53.0385 44727.6 11
  65.0386 663896.5 166
  67.029 39064.2 9
  67.0416 41376 10
  67.0542 264378.2 66
  68.0495 237811.3 59
  77.0386 871695.1 218
  79.0542 776714.2 194
  80.0495 350102.9 87
  81.0699 374726.2 93
  82.0651 242433.7 60
  84.0809 72167 18
  89.0385 100110.8 25
  91.0542 1657552 415
  92.0495 919381.2 230
  92.062 187036.5 46
  93.0573 3989735.4 999
  94.0651 295228.5 73
  95.0492 149481.9 37
  96.0441 43939.1 11
  104.0495 308114.8 77
  105.0448 265851.8 66
  106.0651 1387539.7 347
  107.073 116676.8 29
  108.0684 327855.8 82
  108.0808 1977829.3 495
  109.076 156517.4 39
  110.0602 88802.2 22
  115.0546 71150.5 17
  116.0494 431210.9 107
  117.0452 58469 14
  117.0573 339431.9 84
  118.0525 1303549.7 326
  118.065 375608 94
  119.0604 1225193.5 306
  124.0754 101012.4 25
  130.0406 45875.4 11
  130.0654 66887.3 16
  131.0604 483523.3 121
  132.0682 673976.3 168
  133.076 786549.9 196
  140.0488 59047.6 14
  142.0651 166102 41
  143.0604 547078.3 136
  144.0551 52675.5 13
  144.0807 360866.1 90
  145.076 287314 71
  148.0866 60959.4 15
  154.065 66047.1 16
  157.0756 68385.4 17
  159.0916 208197.1 52
  165.0699 48637.4 12
  166.065 49952.8 12
  167.073 318110.3 79
  168.068 177301.3 44
  168.0816 181273.3 45
  169.064 56623.2 14
  169.0763 171151.9 42
  170.0834 62088.9 15
  171.0917 53514.5 13
  180.0806 46367.6 11
  181.0764 127516 31
  182.0841 172388.9 43
  183.0812 163684.4 40
  184.0867 316690.7 79
  185.1076 167368.8 41
  191.0732 74078.9 18
  192.0815 46557.5 11
  193.0763 495200.7 123
  194.0838 564213.9 141
  198.1019 64310.2 16
  199.1097 46338.5 11
  207.0916 442097.5 110
  208.0997 186476.6 46
  209.1071 237676.6 59
  210.1025 827571.4 207
  211.11 104735.5 26
  224.1181 221429.2 55
  226.1348 1981985.8 496
