ACCESSION: MSBNK-Eawag-EA028712
RECORD_TITLE: Atrazine-desisopropyl; 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 287

CH$NAME: Atrazine-desisopropyl
CH$NAME: Deisopropylatrazine
CH$NAME: (4-amino-6-chloro-s-triazin-2-yl)-ethyl-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₈ClN₅
CH$EXACT_MASS: 173.0468
CH$SMILES: c1(nc(nc(n1)Cl)N)NCC
CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)
CH$LINK: CAS 1007-28-9
CH$LINK: CHEBI 27399
CH$LINK: KEGG C06556
CH$LINK: PUBCHEM CID:13878
CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 13278
CH$LINK: COMPTOX DTXSID0037495

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 4.3 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 174.0541
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
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$SPLASH: splash10-0v5a-8900000000-334d135b28ac4c425cc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9791 CHClN+ 1 61.9792 -0.86
  68.0243 C2H2N3+ 1 68.0243 0.24
  71.0604 C3H7N2+ 1 71.0604 -0.21
  79.0058 CH4ClN2+ 1 79.0058 0.22
  90.0105 C3H5ClN+ 1 90.0105 -0.48
  96.0556 C4H6N3+ 1 96.0556 -0.04
  104.001 C2H3ClN3+ 1 104.001 -0.3
  110.046 C3H4N5+ 1 110.0461 -0.65
  132.0323 C4H7ClN3+ 1 132.0323 -0.09
  138.0773 C5H8N5+ 1 138.0774 -0.66
  146.0227 C3H5ClN5+ 1 146.0228 -0.41
  174.054 C5H9ClN5+ 1 174.0541 -0.57
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  61.9791 153573.2 66
  68.0243 2182260 951
  71.0604 498960.5 217
  79.0058 1085811.6 473
  90.0105 37850.9 16
  96.0556 1136283.9 495
  104.001 2290047.4 999
  110.046 116253 50
  132.0323 1236446.9 539
  138.0773 201087.4 87
  146.0227 604068.5 263
  174.054 1136689.4 495
//