ACCESSION: MSBNK-Eawag-EA271212
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 2712

CH$NAME: Pyrimethanil
CH$NAME: (4,6-dimethylpyrimidin-2-yl)-phenyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₃N₃
CH$EXACT_MASS: 199.1109
CH$SMILES: c(ccc1N-c(nc(c2)C)nc2C)cc1
CH$IUPAC: InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
CH$LINK: CAS 53112-28-0
CH$LINK: KEGG C11180
CH$LINK: PUBCHEM CID:91650
CH$LINK: INCHIKEY ZLIBICFPKPWGIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82753
CH$LINK: COMPTOX DTXSID8034877

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 7.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 200.1185
MS$FOCUSED_ION: PRECURSOR_M/Z 200.1182
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$SPLASH: splash10-0ue9-3970000000-f99b2b63a753e63a865b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.06
  58.065 C3H8N+ 1 58.0651 -1.65
  65.0386 C5H5+ 1 65.0386 -0.41
  66.0338 C4H4N+ 1 66.0338 -0.24
  67.0291 C3H3N2+ 1 67.0291 -0.22
  67.0416 C4H5N+ 1 67.0417 -0.9
  77.0385 C6H5+ 1 77.0386 -0.73
  80.0495 C5H6N+ 1 80.0495 -0.07
  82.0652 C5H8N+ 1 82.0651 0.42
  83.0604 C4H7N2+ 1 83.0604 0.43
  91.0542 C7H7+ 1 91.0542 -0.29
  92.0495 C6H6N+ 1 92.0495 -0.06
  93.0573 C6H7N+ 1 93.0573 -0.01
  94.0653 C6H8N+ 1 94.0651 1.85
  95.0602 C5H7N2+ 1 95.0604 -1.31
  105.0448 C6H5N2+ 1 105.0447 1
  107.0604 C6H7N2+ 1 107.0604 0.24
  115.0542 C9H7+ 1 115.0542 -0.67
  117.0576 C8H7N+ 1 117.0573 2.64
  118.0528 C7H6N2+ 1 118.0525 1.95
  118.0651 C8H8N+ 1 118.0651 -0.05
  119.0604 C7H7N2+ 1 119.0604 -0.04
  123.0794 C6H9N3+ 1 123.0791 2.53
  125.0709 C6H9N2O+ 1 125.0709 -0.15
  129.0698 C10H9+ 1 129.0699 -0.75
  131.0604 C8H7N2+ 1 131.0604 -0.11
  142.0651 C10H8N+ 1 142.0651 0.03
  143.0603 C9H7N2+ 1 143.0604 -0.24
  143.0729 C10H9N+ 1 143.073 -0.14
  155.0607 C10H7N2+ 1 155.0604 1.78
  156.068 C10H8N2+ 1 156.0682 -1.02
  156.0809 C11H10N+ 1 156.0808 0.54
  158.0835 C10H10N2+ 1 158.0838 -2.47
  158.0966 C11H12N+ 1 158.0964 1.23
  159.0917 C10H11N2+ 1 159.0917 -0.03
  166.0652 C12H8N+ 1 166.0651 0.33
  167.073 C12H9N+ 1 167.073 0.24
  168.0682 C11H8N2+ 1 168.0682 0.06
  173.1074 C11H13N2+ 1 173.1073 0.26
  181.0762 C12H9N2+ 1 181.076 0.91
  182.0839 C12H10N2+ 1 182.0838 0
  183.0917 C12H11N2+ 1 183.0917 0.19
  184.0866 C11H10N3+ 1 184.0869 -1.6
  185.0949 C11H11N3+ 1 185.0947 0.6
  198.1027 C12H12N3+ 1 198.1026 0.44
  199.1104 C12H13N3+ 1 199.1104 0.16
  200.1183 C12H14N3+ 1 200.1182 0.33
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  53.0386 16409 4
  58.065 12360.8 3
  65.0386 28562.7 7
  66.0338 72560.4 19
  67.0291 39111.5 10
  67.0416 33903.2 9
  77.0385 35215.4 9
  80.0495 232200.2 62
  82.0652 852243.4 227
  83.0604 75707.4 20
  91.0542 9990.8 2
  92.0495 78260.7 20
  93.0573 71492.5 19
  94.0653 20800.7 5
  95.0602 8995.5 2
  105.0448 12842 3
  107.0604 1030472.9 275
  115.0542 34746.3 9
  117.0576 14076.2 3
  118.0528 23401.8 6
  118.0651 110502.7 29
  119.0604 162664.4 43
  123.0794 12609.5 3
  125.0709 331740.9 88
  129.0698 16208.8 4
  131.0604 26155.8 6
  142.0651 129532.9 34
  143.0603 271212.1 72
  143.0729 44269.9 11
  155.0607 7015.3 1
  156.068 11443.9 3
  156.0809 57592.7 15
  158.0835 11554.9 3
  158.0966 26562.7 7
  159.0917 148340.1 39
  166.0652 53856.6 14
  167.073 48706.5 13
  168.0682 354708.6 94
  173.1074 28227.6 7
  181.0762 40792.2 10
  182.0839 392049.2 104
  183.0917 1070298.8 286
  184.0866 11060.1 2
  185.0949 44732.8 11
  198.1027 32444.8 8
  199.1104 8889.6 2
  200.1183 3736631.1 999
//