MassBank Record: MSBNK-Athens_Univ-AU253703
ACCESSION: MSBNK-Athens_Univ-AU253703
RECORD_TITLE: Desethylatrazine; LC-ESI-QTOF; MS2; CE: 30 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 2537
CH$NAME: Desethylatrazine
CH$NAME: Deethylatrazine
CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H10ClN5
CH$EXACT_MASS: 187.0624730
CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1
CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)
CH$LINK: CAS
6190-65-4
CH$LINK: CHEBI
28212
CH$LINK: KEGG
C06559
CH$LINK: PUBCHEM
CID:22563
CH$LINK: INCHIKEY
DFWFIQKMSFGDCQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21157
CH$LINK: COMPTOX
DTXSID5037494
AC$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 30 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$CHROMATOGRAPHY: RETENTION_TIME 5.656 min
AC$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 212.15
MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697
MS$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$SPLASH: splash10-0002-0900000000-2f45f73517903097cd01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
146.0219 C3H5ClN5+ 1 146.0228 -6.1
147.0237 C2[13]CH5ClN5+ 1 147.0267 -20.33
148.0188 C3H5[37]ClN5+ 1 148.0204 -10.73
188.068 C6H11ClN5+ 1 188.0697 -9.29
189.0735 C5[13]CH11ClN5+ 1 189.0737 -0.99
190.0661 C6H11[37]ClN5+ 1 190.0673 -6.52
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
146.0219 75060 999
147.0237 3800 50
148.0188 22236 295
188.068 4436 59
189.0735 504 6
190.0661 1544 20
//