ACCESSION: EA028812
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; 75%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$FORMULA: C8H14Cl1N5
CH$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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  61.9792 1 CHClN+ 61.9792 -0.7
  68.0243 1 C2H2N3+ 68.0243 0.24
  71.0604 1 C3H7N2+ 71.0604 0.08
  79.0058 1 CH4ClN2+ 79.0058 0.6
  90.0105 1 C3H5ClN+ 90.0105 -0.26
  96.0557 1 C4H6N3+ 96.0556 0.48
  104.0011 1 C2H3ClN3+ 104.001 0.47
  110.0462 1 C3H4N5+ 110.0461 0.44
  132.0324 1 C4H7ClN3+ 132.0323 0.37
  138.0774 1 C5H8N5+ 138.0774 -0.01
  146.0229 1 C3H5ClN5+ 146.0228 0.35
  172.0386 1 C5H7ClN5+ 172.0384 0.7
  174.0542 1 C5H9ClN5+ 174.0541 0.64
  180.1244 1 C8H14N5+ 180.1244 0.16
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9792 348491.5 50
  68.0243 5438684.2 791
  71.0604 1131116.2 164
  79.0058 3272570.9 476
  90.0105 77829.2 11
  96.0557 3923127.2 570
  104.0011 6610210.3 962
  110.0462 424477.3 61
  132.0324 3336837 485
  138.0774 1015739.3 147
  146.0229 3240878.6 471
  172.0386 46211.1 6
  174.0542 6864107.8 999
  180.1244 41168.1 5
