ACCESSION: MSBNK-Eawag-EA026211
RECORD_TITLE: Simazine; 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 262

CH$NAME: Simazine
CH$NAME: 6-chloranyl-N2,N4-diethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₁₂ClN₅
CH$EXACT_MASS: 201.0776
CH$SMILES: c1(nc(nc(n1)Cl)NCC)NCC
CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)
CH$LINK: CAS 122-34-9
CH$LINK: CHEBI 27496
CH$LINK: KEGG C11172
CH$LINK: PUBCHEM CID:5216
CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5027
CH$LINK: COMPTOX DTXSID4021268

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 6.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 202.0857
MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854
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$SPLASH: splash10-0ul0-3930000000-203935a56509ea108256
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -1.02
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0604 C3H7N2+ 1 71.0604 0.36
  79.0058 CH4ClN2+ 1 79.0058 0.22
  90.0105 C3H5ClN+ 1 90.0105 0.19
  96.0557 C4H6N3+ 1 96.0556 0.48
  104.0011 C2H3ClN3+ 1 104.001 0.47
  107.0373 C3H8ClN2+ 1 107.0371 2.69
  110.0463 C3H4N5+ 1 110.0461 1.44
  124.087 C6H10N3+ 1 124.0869 0.29
  132.0324 C4H7ClN3+ 1 132.0323 0.37
  138.0774 C5H8N5+ 1 138.0774 -0.08
  146.0229 C3H5ClN5+ 1 146.0228 0.35
  166.1087 C7H12N5+ 1 166.1087 0.11
  174.0541 C5H9ClN5+ 1 174.0541 0.23
  200.07 C7H11ClN5+ 1 200.0697 1
  202.0855 C7H13ClN5+ 1 202.0854 0.35
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  61.9791 49604 29
  68.0243 568711.5 340
  71.0604 351067.9 210
  79.0058 59809.8 35
  90.0105 37785.6 22
  96.0557 797618.8 477
  104.0011 989377.1 592
  107.0373 10702.8 6
  110.0463 6891.3 4
  124.087 1266656.9 758
  132.0324 1637951.4 981
  138.0774 55559.3 33
  146.0229 54130.8 32
  166.1087 345370 206
  174.0541 477216.7 285
  200.07 16269.2 9
  202.0855 1667821.9 999
//