ACCESSION: MSBNK-Eawag-EA026205
RECORD_TITLE: Simazine; 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 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 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 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$SPLASH: splash10-0ul0-3920000000-1f5eec55fa0b851c502a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -0.86
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0604 C3H7N2+ 1 71.0604 0.5
  79.0058 CH4ClN2+ 1 79.0058 0.98
  90.0106 C3H5ClN+ 1 90.0105 0.85
  96.0557 C4H6N3+ 1 96.0556 0.48
  104.0011 C2H3ClN3+ 1 104.001 0.47
  107.0373 C3H8ClN2+ 1 107.0371 2.22
  124.087 C6H10N3+ 1 124.0869 0.45
  132.0324 C4H7ClN3+ 1 132.0323 0.75
  138.0774 C5H8N5+ 1 138.0774 -0.08
  146.0229 C3H5ClN5+ 1 146.0228 0.69
  166.1088 C7H12N5+ 1 166.1087 0.29
  174.0542 C5H9ClN5+ 1 174.0541 0.64
  200.0706 C7H11ClN5+ 1 200.0697 4.35
  202.0853 C7H13ClN5+ 1 202.0854 -0.74
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9791 64844.4 25
  68.0243 942037.9 364
  71.0604 574767 222
  79.0058 90581.2 35
  90.0106 62889.1 24
  96.0557 1273147.5 493
  104.0011 1577666.6 610
  107.0373 28681.6 11
  124.087 1936398.2 749
  132.0324 2579841.5 999
  138.0774 89990.1 34
  146.0229 101986.5 39
  166.1088 466684.3 180
  174.0542 710100.7 274
  200.0706 22069.8 8
  202.0853 2368133.5 917
//