ACCESSION: EA014805
RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  65.0387 1 C5H5+ 65.0386 2.21
  67.0542 1 C5H7+ 67.0542 -0.25
  68.0497 1 C4H6N+ 68.0495 3.3
  77.0385 1 C6H5+ 77.0386 -0.73
  79.0544 1 C6H7+ 79.0542 1.69
  80.0495 1 C5H6N+ 80.0495 0.18
  81.0701 1 C6H9+ 81.0699 3.37
  84.0807 1 C5H10N+ 84.0808 -0.66
  91.0543 1 C7H7+ 91.0542 1.03
  92.0496 1 C6H6N+ 92.0495 1.03
  93.0573 1 C6H7N+ 93.0573 -0.11
  94.0649 1 C6H8N+ 94.0651 -2.72
  106.0652 1 C7H8N+ 106.0651 0.8
  107.0599 1 C6H7N2+ 107.0604 -4.71
  108.0684 1 C6H8N2+ 108.0682 1.58
  108.0808 1 C7H10N+ 108.0808 0.32
  109.0759 1 C6H9N2+ 109.076 -1.05
  109.0885 1 C7H11N+ 109.0886 -0.65
  116.0496 1 C8H6N+ 116.0495 1.42
  117.0574 1 C8H7N+ 117.0573 0.93
  118.0525 1 C7H6N2+ 118.0525 -0.59
  118.0654 1 C8H8N+ 118.0651 1.98
  119.0604 1 C7H7N2+ 119.0604 0.04
  123.092 1 C7H11N2+ 123.0917 2.4
  124.076 1 C7H10NO+ 124.0757 2.9
  131.0605 1 C8H7N2+ 131.0604 0.57
  132.0679 1 C8H8N2+ 132.0682 -2.57
  133.0761 1 C8H9N2+ 133.076 0.34
  134.06 1 C8H8NO+ 134.06 -0.3
  142.0658 1 C10H8N+ 142.0651 4.47
  143.06 1 C9H7N2+ 143.0604 -2.76
  144.0808 1 C10H10N+ 144.0808 0.17
  145.076 1 C9H9N2+ 145.076 0.11
  151.0871 1 C8H11N2O+ 151.0866 3.64
  158.0961 1 C11H12N+ 158.0964 -1.87
  159.0918 1 C10H11N2+ 159.0917 1.1
  167.073 1 C12H9N+ 167.073 0.35
  168.0811 1 C12H10N+ 168.0808 1.63
  169.0757 1 C11H9N2+ 169.076 -1.86
  171.0918 1 C11H11N2+ 171.0917 0.91
  182.0842 1 C12H10N2+ 182.0838 1.76
  183.0912 1 C12H11N2+ 183.0917 -2.59
  184.087 1 C11H10N3+ 184.0869 0.41
  185.1072 1 C12H13N2+ 185.1073 -0.4
  194.0839 1 C13H10N2+ 194.0838 0.31
  197.094 1 C12H11N3+ 197.0947 -3.7
  198.1027 1 C12H12N3+ 198.1026 0.84
  207.0913 1 C14H11N2+ 207.0917 -1.62
  208.1005 1 C14H12N2+ 208.0995 4.66
  209.1074 1 C14H13N2+ 209.1073 0.46
  210.1025 1 C13H12N3+ 210.1026 -0.21
  211.1101 1 C13H13N3+ 211.1104 -1.65
  224.1182 1 C14H14N3+ 224.1182 0.03
  226.1342 1 C14H16N3+ 226.1339 1.22
PK$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
