ACCESSION: EA028810
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$ANNOTATION: m/z num {formula mass error(ppm)}
  61.9792 1 CHClN+ 61.9792 -0.21
  68.0244 1 C2H2N3+ 68.0243 0.54
  71.0604 1 C3H7N2+ 71.0604 0.36
  79.0058 1 CH4ClN2+ 79.0058 0.98
  96.0557 1 C4H6N3+ 96.0556 0.69
  104.0011 1 C2H3ClN3+ 104.001 1.05
  110.0461 1 C3H4N5+ 110.0461 -0.29
  132.0324 1 C4H7ClN3+ 132.0323 0.75
  138.0775 1 C5H8N5+ 138.0774 0.64
  138.1028 1 C7H12N3+ 138.1026 1.49
  146.0229 1 C3H5ClN5+ 146.0228 0.55
  146.048 1 C5H9ClN3+ 146.048 0.13
  174.0544 1 C5H9ClN5+ 174.0541 1.5
  180.1245 1 C8H14N5+ 180.1244 0.71
  188.0697 1 C6H11ClN5+ 188.0697 -0.1
  216.1012 1 C8H15ClN5+ 216.101 0.83
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.9792 41017.8 1
  68.0244 925017.5 35
  71.0604 126421.1 4
  79.0058 866817.4 33
  96.0557 1626824.6 62
  104.0011 1661710.4 63
  110.0461 33191.5 1
  132.0324 1330284.9 50
  138.0775 412263.8 15
  138.1028 229978.4 8
  146.0229 934598 35
  146.048 188498.9 7
  174.0544 26094636.3 999
  180.1245 109076.8 4
  188.0697 166563.2 6
  216.1012 22558671.7 863
