MassBank Record: MSBNK-Athens_Univ-AU253901
ACCESSION: MSBNK-Athens_Univ-AU253901
RECORD_TITLE: Desisopropylatrazine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2539
CH$NAME: Desisopropylatrazine
CH$NAME: Deisopropylatrazine
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: 173.0468229
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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$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 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.675 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 174.0532
MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00di-0900000000-a6efff44d9628211c5a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
132.0313 C5H2N5+ 2 132.0305 6.57
146.022 C3H5ClN5+ 1 146.0228 -5.15
174.0532 C5H9ClN5+ 1 174.0541 -5.33
175.0554 C4[13]CH9ClN5+ 1 175.058 -14.77
176.0502 C5H9[37]ClN5+ 1 176.0517 -8.78
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
132.0313 8360 12
146.022 5884 8
174.0532 677968 999
175.0554 33532 49
176.0502 154212 227
//
system version 2.2.6-SNAPSHOT