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MassBank Record: TUE00036

5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-

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

ACCESSION: TUE00036
RECORD_TITLE: 5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 20.0V; [M-H]-
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 5-Methylbenzotriazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: Cc1ccc2c(c1)[nH]nn2
CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8381
CH$LINK: COMPTOX DTXSID1038743
CH$LINK: PUBCHEM CID:8705

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V
AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000)
AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection
AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate

MS$FOCUSED_ION: PRECURSOR_M/Z 132.05672
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0f89-1900000000-8df8db6812a8529f181d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  39.0232 339 8
  40.0185 675 15
  50.0032 351 8
  64.0192 9315 210
  89.0268 722 16
  102.0345 4158 94
  103.0426 16389 369
  104.0505 8662 195
  132.0564 44321 999
//

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