ACCESSION: MSBNK-Athens_Univ-AU405507
RECORD_TITLE: 1-Chlorobenzotriazole; LC-ESI-QTOF; MS2; HILIC; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4055

CH$NAME: 1-Chlorobenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₄ClN₃
CH$EXACT_MASS: 153.0093748
CH$SMILES: C1=CC=C2C(=C1)N=NN2Cl
CH$IUPAC: InChI=1S/C6H4ClN3/c7-10-6-4-2-1-3-5(6)8-9-10/h1-4H
CH$LINK: CAS 21050-95-3
CH$LINK: PUBCHEM CID:88761
CH$LINK: INCHIKEY INOGLHRUEYDAHX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 80093
CH$LINK: COMPTOX DTXSID50175272

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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.529 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 230.0081
MS$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 1.99.10

PK$SPLASH: splash10-0udi-0900000000-1f20072ec1a71a0fa941
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0109 C6H5ClN+ 1 126.0105 3.18
  154.0172 C6H5ClN3+ 1 154.0167 3.86
  155.0201 C5[13]CH5ClN3+ 1 155.0206 -3.04
  156.0142 C6H5[37]ClN3+ 1 156.0142 -0.38
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  126.0109 1780 10
  154.0172 163352 999
  155.0201 9388 57
  156.0142 42196 258
//