ACCESSION: MSBNK-Eawag-EA014805
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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 77885
CH$LINK: COMPTOX DTXSID1032359

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-0290000000-43ced9830abf3b0889c1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0387 C5H5+ 1 65.0386 2.21
  67.0542 C5H7+ 1 67.0542 -0.25
  68.0497 C4H6N+ 1 68.0495 3.3
  77.0385 C6H5+ 1 77.0386 -0.73
  79.0544 C6H7+ 1 79.0542 1.69
  80.0495 C5H6N+ 1 80.0495 0.18
  81.0701 C6H9+ 1 81.0699 3.37
  84.0807 C5H10N+ 1 84.0808 -0.66
  91.0543 C7H7+ 1 91.0542 1.03
  92.0496 C6H6N+ 1 92.0495 1.03
  93.0573 C6H7N+ 1 93.0573 -0.11
  94.0649 C6H8N+ 1 94.0651 -2.72
  106.0652 C7H8N+ 1 106.0651 0.8
  107.0599 C6H7N2+ 1 107.0604 -4.71
  108.0684 C6H8N2+ 1 108.0682 1.58
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0759 C6H9N2+ 1 109.076 -1.05
  109.0885 C7H11N+ 1 109.0886 -0.65
  116.0496 C8H6N+ 1 116.0495 1.42
  117.0574 C8H7N+ 1 117.0573 0.93
  118.0525 C7H6N2+ 1 118.0525 -0.59
  118.0654 C8H8N+ 1 118.0651 1.98
  119.0604 C7H7N2+ 1 119.0604 0.04
  123.092 C7H11N2+ 1 123.0917 2.4
  124.076 C7H10NO+ 1 124.0757 2.9
  131.0605 C8H7N2+ 1 131.0604 0.57
  132.0679 C8H8N2+ 1 132.0682 -2.57
  133.0761 C8H9N2+ 1 133.076 0.34
  134.06 C8H8NO+ 1 134.06 -0.3
  142.0658 C10H8N+ 1 142.0651 4.47
  143.06 C9H7N2+ 1 143.0604 -2.76
  144.0808 C10H10N+ 1 144.0808 0.17
  145.076 C9H9N2+ 1 145.076 0.11
  151.0871 C8H11N2O+ 1 151.0866 3.64
  158.0961 C11H12N+ 1 158.0964 -1.87
  159.0918 C10H11N2+ 1 159.0917 1.1
  167.073 C12H9N+ 1 167.073 0.35
  168.0811 C12H10N+ 1 168.0808 1.63
  169.0757 C11H9N2+ 1 169.076 -1.86
  171.0918 C11H11N2+ 1 171.0917 0.91
  182.0842 C12H10N2+ 1 182.0838 1.76
  183.0912 C12H11N2+ 1 183.0917 -2.59
  184.087 C11H10N3+ 1 184.0869 0.41
  185.1072 C12H13N2+ 1 185.1073 -0.4
  194.0839 C13H10N2+ 1 194.0838 0.31
  197.094 C12H11N3+ 1 197.0947 -3.7
  198.1027 C12H12N3+ 1 198.1026 0.84
  207.0913 C14H11N2+ 1 207.0917 -1.62
  208.1005 C14H12N2+ 1 208.0995 4.66
  209.1074 C14H13N2+ 1 209.1073 0.46
  210.1025 C13H12N3+ 1 210.1026 -0.21
  211.1101 C13H13N3+ 1 211.1104 -1.65
  224.1182 C14H14N3+ 1 224.1182 0.03
  226.1342 C14H16N3+ 1 226.1339 1.22
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  65.0387 66064.8 2
  67.0542 122604.1 3
  68.0497 45558.5 1
  77.0385 48153.9 1
  79.0544 86394 2
  80.0495 87675.6 2
  81.0701 87536.6 2
  84.0807 60168.6 1
  91.0543 287821.3 9
  92.0496 274130.8 8
  93.0573 611781 19
  94.0649 44806.3 1
  106.0652 532352 17
  107.0599 42242.2 1
  108.0684 146337 4
  108.0808 1861382.1 59
  109.0759 134510.2 4
  109.0885 85807.3 2
  116.0496 93451.8 3
  117.0574 88200.4 2
  118.0525 254834.8 8
  118.0654 232262 7
  119.0604 726709.6 23
  123.092 188711 6
  124.076 51152.4 1
  131.0605 123942.6 3
  132.0679 159962.4 5
  133.0761 1327539.4 42
  134.06 77244.3 2
  142.0658 52352.3 1
  143.06 188051.7 6
  144.0808 786707.7 25
  145.076 176281.6 5
  151.0871 58840.7 1
  158.0961 69421.3 2
  159.0918 284263.1 9
  167.073 58592.1 1
  168.0811 169643.9 5
  169.0757 90762.1 2
  171.0918 58876 1
  182.0842 47597.6 1
  183.0912 128668 4
  184.087 487547.5 15
  185.1072 663505.6 21
  194.0839 201845.9 6
  197.094 92366.9 2
  198.1027 220976.8 7
  207.0913 66706.3 2
  208.1005 84346.2 2
  209.1074 899584.6 28
  210.1025 749214.1 24
  211.1101 210903.6 6
  224.1182 178955.7 5
  226.1342 31031784 999
//