ACCESSION: MSBNK-Eawag-EA271211
RECORD_TITLE: Pyrimethanil; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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 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$SPLASH: splash10-0udi-0290000000-b59daab4e3eaa8c87409
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  66.0338 C4H4N+ 1 66.0338 -0.39
  80.0494 C5H6N+ 1 80.0495 -0.69
  82.0651 C5H8N+ 1 82.0651 -0.07
  83.0604 C4H7N2+ 1 83.0604 0.18
  92.0493 C6H6N+ 1 92.0495 -1.8
  93.0571 C6H7N+ 1 93.0573 -1.62
  94.0651 C6H8N+ 1 94.0651 -0.7
  107.0604 C6H7N2+ 1 107.0604 -0.14
  118.0649 C8H8N+ 1 118.0651 -1.49
  119.0603 C7H7N2+ 1 119.0604 -0.46
  125.0709 C6H9N2O+ 1 125.0709 -0.47
  142.0652 C10H8N+ 1 142.0651 0.66
  143.0604 C9H7N2+ 1 143.0604 -0.1
  143.0729 C10H9N+ 1 143.073 -0.56
  156.0808 C11H10N+ 1 156.0808 -0.04
  159.0917 C10H11N2+ 1 159.0917 0.03
  166.0654 C12H8N+ 1 166.0651 1.47
  167.0736 C12H9N+ 1 167.073 4.01
  168.0682 C11H8N2+ 1 168.0682 -0.06
  173.107 C11H13N2+ 1 173.1073 -1.59
  182.0838 C12H10N2+ 1 182.0838 -0.49
  183.0917 C12H11N2+ 1 183.0917 -0.08
  184.0871 C11H10N3+ 1 184.0869 1.07
  185.0947 C11H11N3+ 1 185.0947 -0.32
  198.1017 C12H12N3+ 1 198.1026 -4.46
  199.1101 C12H13N3+ 1 199.1104 -1.35
  200.1182 C12H14N3+ 1 200.1182 -0.02
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  66.0338 22478.6 2
  80.0494 70027.9 7
  82.0651 357523.2 40
  83.0604 29088.6 3
  92.0493 9543 1
  93.0571 20603.5 2
  94.0651 18570.8 2
  107.0604 608571.1 68
  118.0649 52200.8 5
  119.0603 45018 5
  125.0709 190123.7 21
  142.0652 61430.4 6
  143.0604 125077.3 14
  143.0729 17300 1
  156.0808 26347.8 2
  159.0917 78924.3 8
  166.0654 9995.4 1
  167.0736 11399.9 1
  168.0682 72863.1 8
  173.107 9846.6 1
  182.0838 80576 9
  183.0917 654086.4 73
  184.0871 15475 1
  185.0947 24259 2
  198.1017 16030.7 1
  199.1101 12664 1
  200.1182 8842434.8 999
//