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MassBank Record: TUE00033

5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+

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

ACCESSION: TUE00033
RECORD_TITLE: 5-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: 40.0V; [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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V
AC$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$SPLASH: splash10-0fb9-9000000000-b6e2e32ae003748abba4
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  39.0224 4816 48
  41.0256 1299 13
  42.0333 907 9
  50.0148 565 6
  51.0227 59030 593
  52.0180 973 10
  52.0302 571 6
  53.0385 9044 91
  54.0338 2257 23
  63.0230 7060 71
  64.0309 3714 37
  65.0387 2189 22
  66.0337 1687 17
  66.0460 1916 19
  67.0417 4270 43
  77.0387 99453 999
  78.0339 1669 17
  78.0461 2292 23
  79.0542 6592 66
  80.0494 2231 22
  89.0388 924 9
  91.0416 5078 51
  104.0495 2458 25
//

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