ACCESSION: MSBNK-Eawag-EA028813
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0uxs-9800000000-eed7a36ca3c28d5cead3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.37
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0604 C3H7N2+ 1 71.0604 0.22
  79.0058 CH4ClN2+ 1 79.0058 0.6
  90.0105 C3H5ClN+ 1 90.0105 -0.15
  96.0557 C4H6N3+ 1 96.0556 0.38
  104.0011 C2H3ClN3+ 1 104.001 0.47
  110.0461 C3H4N5+ 1 110.0461 0.26
  132.0323 C4H7ClN3+ 1 132.0323 0.22
  138.0774 C5H8N5+ 1 138.0774 -0.08
  146.0228 C3H5ClN5+ 1 146.0228 0.07
  172.0385 C5H7ClN5+ 1 172.0384 0.24
  174.0541 C5H9ClN5+ 1 174.0541 -0.17
  216.1016 C8H15ClN5+ 1 216.101 2.45
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9792 479677.1 70
  68.0243 6399791.8 937
  71.0604 1254698.6 183
  79.0058 2704237.5 396
  90.0105 87644.7 12
  96.0557 2518857.2 369
  104.0011 6816893 999
  110.0461 380988.5 55
  132.0323 1660388.1 243
  138.0774 461870.2 67
  146.0228 1573941.9 230
  172.0385 18561.7 2
  174.0541 1328600.6 194
  216.1016 59596.8 8
//