MassBank Record: AU224009

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1-Methylbenzotriazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: AU224009
RECORD_TITLE: 1-Methylbenzotriazole; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 2240

CH$NAME: 1-Methylbenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.0639972
CH$SMILES: Cn1c2ccccc2nn1
CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
CH$LINK: CAS 934-32-7
CH$LINK: PUBCHEM CID:25902
CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24133
CH$LINK: COMPTOX DTXSID40158150

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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$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 6.531 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$FOCUSED_ION: BASE_PEAK 134.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
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$SPLASH: splash10-001i-0900000000-f0b8e85e4a8f3df0df28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  117.0453 C7H5N2+ 1 117.0447 5
  133.0639 C7H7N3+ 1 133.0634 3.58
  134.072 C7H8N3+ 1 134.0713 5.19
  135.075 C6[13]CH8N3+ 1 135.0752 -1.1
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  117.0453 10492 21
  133.0639 33216 68
  134.072 487064 999
  135.075 30788 63
//