MassBank Record: MSBNK-UFZ-UF403003
ACCESSION: MSBNK-UFZ-UF403003
RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4030
CH$NAME: Desisopropylatrazine
CH$NAME: 6-Chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C5H8ClN5
CH$EXACT_MASS: 173.0468
CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1
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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.341 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 163.1326
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-00di-1900000000-452d26d9f773ac4d70b2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.0242 C2H2N3+ 1 68.0243 -2.25
79.0056 CH4ClN2+ 1 79.0058 -1.49
90.0105 C3H5ClN+ 1 90.0105 0.49
96.0555 C4H6N3+ 1 96.0556 -1
104.0009 C2H3ClN3+ 1 104.001 -0.82
110.0459 C3H4N5+ 1 110.0461 -1.58
132.0322 C4H7ClN3+ 1 132.0323 -0.73
138.0773 C5H8N5+ 1 138.0774 -0.55
146.0227 C3H5ClN5+ 1 146.0228 -0.86
174.0539 C5H9ClN5+ 1 174.0541 -1
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
68.0242 17094.5 10
79.0056 156071.4 94
90.0105 3919.7 2
96.0555 111938.4 67
104.0009 20365.9 12
110.0459 10142.8 6
132.0322 281940.6 170
138.0773 105607.1 63
146.0227 367522.1 222
174.0539 1653595.9 999
//
system version 2.2.6-SNAPSHOT