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MassBank Record: TUE00042

4-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: TUE00042
RECORD_TITLE: 4-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$NAME: 4-Methylbenzotriazole
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: Cc1cccc2c1[nH]nn2
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109219
CH$LINK: COMPTOX DTXSID50274037
CH$LINK: PUBCHEM CID:122499

AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 134.07128
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50
MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5

PK$SPLASH: splash10-0059-9500000000-9719a2292753b977874c
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  39.0224 1426 15
  51.0227 3642 38
  53.0384 1419 15
  65.0387 1328 14
  66.0461 2639 27
  67.0418 2108 22
  77.0387 96481 999
  78.0343 4764 49
  79.0544 90927 941
  80.0494 3335 35
  89.0387 1598 17
  91.0414 616 6
  106.0651 25643 266
  134.0713 95572 990
//

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