MassBank Record: MSBNK-Eawag-EA028705
ACCESSION: MSBNK-Eawag-EA028705
RECORD_TITLE: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE: 60%; 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 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 60 % (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$CHROMATOGRAPHY: RETENTION_TIME 4.3 min
AC$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$SPLASH: splash10-00di-4900000000-61106bfb335077899eb2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 1 61.9792 0.27
68.0243 C2H2N3+ 1 68.0243 0.39
71.0604 C3H7N2+ 1 71.0604 0.36
79.0058 CH4ClN2+ 1 79.0058 0.35
90.0103 C3H5ClN+ 1 90.0105 -1.81
96.0556 C4H6N3+ 1 96.0556 0.27
104.001 C2H3ClN3+ 1 104.001 0.18
110.0463 C3H4N5+ 1 110.0461 1.17
132.0323 C4H7ClN3+ 1 132.0323 0.22
138.0774 C5H8N5+ 1 138.0774 0.21
146.0228 C3H5ClN5+ 1 146.0228 -0.06
174.0543 C5H9ClN5+ 1 174.0541 1.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.9792 119532.1 16
68.0243 2043245.6 290
71.0604 438589.6 62
79.0058 1695918.3 240
90.0103 84681.8 12
96.0556 1947076.2 276
104.001 2104462.6 298
110.0463 118223.4 16
132.0323 2845685.8 403
138.0774 541819 76
146.0228 1276135.4 181
174.0543 7037925.4 999
//