ACCESSION: MSBNK-Athens_Univ-AU230806
RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-QTOF; MS2; CE: Ramp 16.3-24.5 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 16.3-24.5 eV
AC$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 6.519 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$FOCUSED_ION: BASE_PEAK 154.0158
MS$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$SPLASH: splash10-0udi-0900000000-6c650e86030e544e489f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.022 C5H3+ 1 63.0229 -14.61
  72.9834 C3H2Cl+ 1 72.984 -8.05
  90.0339 C6H4N+ 1 90.0338 1.34
  91.0408 C6H5N+ 1 91.0417 -9.52
  99.0004 C5H4Cl+ 1 98.9996 8.36
  100.9968 C5H4[37]Cl+ 1 100.9972 -4.08
  126.0098 C6H5ClN+ 1 126.0105 -5.31
  128.0072 C6H5[37]ClN+ 1 128.0081 -7.33
  154.0161 C6H5ClN3+ 1 154.0167 -3.73
  155.0188 C5[13]CH5ClN3+ 1 155.0206 -11.2
  156.0129 C6H5[37]ClN3+ 1 156.0142 -8.55
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  63.022 1068 11
  72.9834 844 9
  90.0339 1060 11
  91.0408 460 5
  99.0004 3692 40
  100.9968 528 5
  126.0098 5332 58
  128.0072 2108 22
  154.0161 91808 999
  155.0188 5344 58
  156.0129 18680 203
//