ACCESSION: MSBNK-Eawag-EA028812
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0g4j-5900000000-d4992767b3b313839a0d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9792 CHClN+ 1 61.9792 -0.7
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0604 C3H7N2+ 1 71.0604 0.08
  79.0058 CH4ClN2+ 1 79.0058 0.6
  90.0105 C3H5ClN+ 1 90.0105 -0.26
  96.0557 C4H6N3+ 1 96.0556 0.48
  104.0011 C2H3ClN3+ 1 104.001 0.47
  110.0462 C3H4N5+ 1 110.0461 0.44
  132.0324 C4H7ClN3+ 1 132.0323 0.37
  138.0774 C5H8N5+ 1 138.0774 -0.01
  146.0229 C3H5ClN5+ 1 146.0228 0.35
  172.0386 C5H7ClN5+ 1 172.0384 0.7
  174.0542 C5H9ClN5+ 1 174.0541 0.64
  180.1244 C8H14N5+ 1 180.1244 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
//