ACCESSION: MSBNK-Eawag-EA028804
RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-00xr-0960000000-1af13a0d4df29165659f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0603 C3H7N2+ 1 71.0604 -0.35
  79.0058 CH4ClN2+ 1 79.0058 0.35
  96.0557 C4H6N3+ 1 96.0556 0.48
  104.001 C2H3ClN3+ 1 104.001 0.28
  132.0324 C4H7ClN3+ 1 132.0323 0.37
  138.0779 C5H8N5+ 1 138.0774 3.1
  138.1029 C7H12N3+ 1 138.1026 2.36
  146.0228 C3H5ClN5+ 1 146.0228 0.01
  146.0481 C5H9ClN3+ 1 146.048 0.95
  174.0544 C5H9ClN5+ 1 174.0541 1.9
  216.1014 C8H15ClN5+ 1 216.101 1.81
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.0243 949141.4 28
  71.0603 167093.1 5
  79.0058 1014555.8 30
  96.0557 1956578 59
  104.001 2256202.5 68
  132.0324 1805661.3 54
  138.0779 349329.9 10
  138.1029 280901.6 8
  146.0228 1313633.2 39
  146.0481 263134.4 7
  174.0544 32958196.3 999
  216.1014 29362258.7 890
//