ACCESSION: MSBNK-Eawag-EA028806
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 75%; 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 288

CH$NAME: Atrazine
CH$NAME: 6-chloro-N-ethyl-N'-isopropyl-1,3,5-triazine-2,4-diamine
CH$NAME: 6-chloranyl-N4-ethyl-N2-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₁₄ClN₅
CH$EXACT_MASS: 215.0932
CH$SMILES: c1(nc(nc(n1)Cl)NCC)NC(C)C
CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
CH$LINK: CAS 1912-24-9
CH$LINK: CHEBI 15930
CH$LINK: KEGG C06551
CH$LINK: PUBCHEM CID:2256
CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2169
CH$LINK: COMPTOX DTXSID9020112

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

MS$FOCUSED_ION: BASE_PEAK 216.1012
MS$FOCUSED_ION: PRECURSOR_M/Z 216.101
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$SPLASH: splash10-0g4j-6900000000-b43d1386f51d229ee0f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.979 CHClN+ 1 61.9792 -2.79
  68.0244 C2H2N3+ 1 68.0243 0.54
  71.0604 C3H7N2+ 1 71.0604 0.78
  79.0058 CH4ClN2+ 1 79.0058 0.73
  90.0108 C3H5ClN+ 1 90.0105 3.74
  96.0557 C4H6N3+ 1 96.0556 0.59
  104.0011 C2H3ClN3+ 1 104.001 0.76
  110.0459 C3H4N5+ 1 110.0461 -1.74
  132.0324 C4H7ClN3+ 1 132.0323 0.9
  138.0776 C5H8N5+ 1 138.0774 1.22
  146.0229 C3H5ClN5+ 1 146.0228 0.48
  174.0537 C5H9ClN5+ 1 174.0541 -2.24
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.979 425507.9 47
  68.0244 7225796.3 801
  71.0604 1881184.3 208
  79.0058 4600790.8 510
  90.0108 207114.9 22
  96.0557 5877259.9 651
  104.0011 9007053.6 999
  110.0459 413658.6 45
  132.0324 4571362.3 507
  138.0776 1485501.2 164
  146.0229 3901235.3 432
  174.0537 8177456 906
//