MassBank Record: MSBNK-Eawag-EA028713
ACCESSION: MSBNK-Eawag-EA028713
RECORD_TITLE: Atrazine-desisopropyl; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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$SPLASH: splash10-0uxr-9700000000-642d8bbb11d52f8e3519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9792 CHClN+ 1 61.9792 -0.53
68.0243 C2H2N3+ 1 68.0243 -0.05
71.0604 C3H7N2+ 1 71.0604 -0.21
79.0058 CH4ClN2+ 1 79.0058 -0.03
90.0104 C3H5ClN+ 1 90.0105 -1.15
96.0556 C4H6N3+ 1 96.0556 -0.35
104.001 C2H3ClN3+ 1 104.001 -0.3
110.046 C3H4N5+ 1 110.0461 -0.83
132.0322 C4H7ClN3+ 1 132.0323 -0.62
138.0774 C5H8N5+ 1 138.0774 -0.45
146.0227 C3H5ClN5+ 1 146.0228 -0.47
174.0538 C5H9ClN5+ 1 174.0541 -1.83
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
61.9792 240731 108
68.0243 2094552.1 940
71.0604 406396.8 182
79.0058 716685.3 321
90.0104 25645 11
96.0556 541844.6 243
104.001 2223672.4 999
110.046 67434 30
132.0322 430550.1 193
138.0774 84321 37
146.0227 198625 89
174.0538 141870.5 63
//