MassBank Record: MSBNK-Athens_Univ-AU230801
ACCESSION: MSBNK-Athens_Univ-AU230801
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.04.08
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 2308
CH$NAME: 5-Chlorobenzotriazole
CH$NAME: 5-chloro-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H4ClN3
CH$EXACT_MASS: 153.0093748
CH$SMILES: ClC1=CC2=NNN=C2C=C1
CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
CH$LINK: CAS
94-97-3
CH$LINK: PUBCHEM
CID:66760
CH$LINK: INCHIKEY
PZBQVZFITSVHAW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
60126
CH$LINK: COMPTOX
DTXSID0047450
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 6.491 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$FOCUSED_ION: BASE_PEAK 154.0152
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167
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: splash10-0udi-0900000000-749158804d3f35256258
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
126.0098 C6H5ClN+ 1 126.0105 -5.56
154.0154 C6H5ClN3+ 1 154.0167 -8
155.0178 C5[13]CH5ClN3+ 1 155.0206 -17.48
156.0125 C6H5[37]ClN3+ 1 156.0142 -11.51
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
126.0098 1572 9
154.0154 171516 999
155.0178 9964 58
156.0125 49756 289
//