ACCESSION: EA014811
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; 60%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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)}
  65.0387 1 C5H5+ 65.0386 1.59
  67.0543 1 C5H7+ 67.0542 0.94
  68.0496 1 C4H6N+ 68.0495 1.24
  77.0386 1 C6H5+ 77.0386 -0.09
  79.0543 1 C6H7+ 79.0542 0.67
  80.0495 1 C5H6N+ 80.0495 0.55
  81.0699 1 C6H9+ 81.0699 0.29
  82.0653 1 C5H8N+ 82.0651 1.64
  84.0807 1 C5H10N+ 84.0808 -1.38
  91.0543 1 C7H7+ 91.0542 0.7
  92.0496 1 C6H6N+ 92.0495 1.13
  92.0624 1 C7H8+ 92.0621 3.46
  93.0574 1 C6H7N+ 93.0573 0.75
  94.0647 1 C6H8N+ 94.0651 -4.42
  104.0495 1 C7H6N+ 104.0495 0.62
  106.0652 1 C7H8N+ 106.0651 0.51
  107.0605 1 C6H7N2+ 107.0604 0.98
  107.0733 1 C7H9N+ 107.073 3.54
  108.0682 1 C6H8N2+ 108.0682 0.28
  108.0809 1 C7H10N+ 108.0808 0.78
  109.0761 1 C6H9N2+ 109.076 0.32
  109.0886 1 C7H11N+ 109.0886 -0.28
  116.0496 1 C8H6N+ 116.0495 1.42
  117.0572 1 C8H7N+ 117.0573 -0.6
  118.0525 1 C7H6N2+ 118.0525 -0.5
  118.0652 1 C8H8N+ 118.0651 0.97
  119.0605 1 C7H7N2+ 119.0604 0.72
  123.0917 1 C7H11N2+ 123.0917 -0.04
  124.076 1 C7H10NO+ 124.0757 2.82
  131.0605 1 C8H7N2+ 131.0604 0.8
  132.0684 1 C8H8N2+ 132.0682 1.37
  133.0761 1 C8H9N2+ 133.076 0.64
  134.0603 1 C8H8NO+ 134.06 1.86
  142.0655 1 C10H8N+ 142.0651 2.63
  143.0605 1 C9H7N2+ 143.0604 1.16
  144.0809 1 C10H10N+ 144.0808 0.58
  145.0761 1 C9H9N2+ 145.076 0.52
  151.0869 1 C8H11N2O+ 151.0866 1.79
  158.0967 1 C11H12N+ 158.0964 2.05
  159.0918 1 C10H11N2+ 159.0917 0.79
  167.0734 1 C12H9N+ 167.073 2.75
  168.0679 1 C11H8N2+ 168.0682 -1.78
  168.0809 1 C12H10N+ 168.0808 0.92
  169.0761 1 C11H9N2+ 169.076 0.21
  171.091 1 C11H11N2+ 171.0917 -3.71
  181.0761 1 C12H9N2+ 181.076 0.31
  182.0969 1 C13H12N+ 182.0964 2.6
  183.0801 1 C13H11O+ 183.0804 -1.92
  183.0916 1 C12H11N2+ 183.0917 -0.24
  184.0871 1 C11H10N3+ 184.0869 1.01
  185.1075 1 C12H13N2+ 185.1073 1.16
  193.0757 1 C13H9N2+ 193.076 -1.58
  194.0838 1 C13H10N2+ 194.0838 -0.36
  197.0948 1 C12H11N3+ 197.0947 0.46
  198.1032 1 C12H12N3+ 198.1026 3.11
  199.1104 1 C12H13N3+ 199.1104 0.01
  207.0916 1 C14H11N2+ 207.0917 -0.36
  208.0993 1 C14H12N2+ 208.0995 -0.86
  209.1074 1 C14H13N2+ 209.1073 0.17
  210.1027 1 C13H12N3+ 210.1026 0.36
  211.1105 1 C13H13N3+ 211.1104 0.53
  224.1185 1 C14H14N3+ 224.1182 1.23
  226.1341 1 C14H16N3+ 226.1339 0.87
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  65.0387 70641 2
  67.0543 91879.1 3
  68.0496 38944.2 1
  77.0386 50657.1 1
  79.0543 78405 2
  80.0495 48120.7 1
  81.0699 66640.7 2
  82.0653 79393.9 3
  84.0807 37999.3 1
  91.0543 287155.7 10
  92.0496 239745.3 9
  92.0624 44205.2 1
  93.0574 574342.7 21
  94.0647 32843.4 1
  104.0495 40054.2 1
  106.0652 435666.7 16
  107.0605 29176.8 1
  107.0733 29381.6 1
  108.0682 93023.2 3
  108.0809 1626704.6 61
  109.0761 107047.8 4
  109.0886 54724.8 2
  116.0496 99098.3 3
  117.0572 58755.2 2
  118.0525 190445.8 7
  118.0652 250396.6 9
  119.0605 541522.8 20
  123.0917 188965.4 7
  124.076 50402.4 1
  131.0605 117039.8 4
  132.0684 176113 6
  133.0761 1042622.2 39
  134.0603 47104.9 1
  142.0655 49644.2 1
  143.0605 183878.3 6
  144.0809 708678.7 26
  145.0761 182378.8 6
  151.0869 40911.4 1
  158.0967 44064.7 1
  159.0918 288170.6 10
  167.0734 53746 2
  168.0679 47262.1 1
  168.0809 143494.5 5
  169.0761 128527.3 4
  171.091 31152.8 1
  181.0761 34479.1 1
  182.0969 38510.1 1
  183.0801 32934.6 1
  183.0916 99187.6 3
  184.0871 378029.8 14
  185.1075 469449.9 17
  193.0757 32606.6 1
  194.0838 194983.9 7
  197.0948 49286.6 1
  198.1032 116025.2 4
  199.1104 29355.7 1
  207.0916 62385.8 2
  208.0993 71684 2
  209.1074 630095.9 23
  210.1027 606695.1 23
  211.1105 217899.6 8
  224.1185 123935.5 4
  226.1341 26334057.3 999
