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MassBank Record: MSBNK-Athens_Univ-AU405206

4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: RAMP 15.6-23.4 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU405206
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-QTOF; MS2; CE: RAMP 15.6-23.4 eV; R=35000; [M+H]+
DATE: 2016.02.29
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 4052

CH$NAME: 4-Methylbenzotriazole
CH$NAME: 4-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.0639972
CH$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: CAS 29878-31-7
CH$LINK: PUBCHEM CID:122499
CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109219
CH$LINK: COMPTOX DTXSID50274037

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$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 15.6-23.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.926 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 134.0711
MS$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$SPLASH: splash10-003r-8900000000-6dda5437b5bf6c21c1ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.022 C4H3+ 1 51.0229 -18.38
  53.0375 C4H5+ 1 53.0386 -20.58
  65.0374 C5H5+ 1 65.0386 -17.66
  66.0454 C5H6+ 1 66.0464 -15.88
  67.0405 C4H5N+ 1 67.0417 -16.71
  77.0376 C6H5+ 1 77.0386 -13.22
  78.033 C5H4N+ 1 78.0338 -10.69
  79.0534 C6H7+ 1 79.0542 -10.88
  80.0485 C5H6N+ 1 80.0495 -11.88
  80.0565 C5[13]CH7+ 1 80.0581 -20.71
  81.0321 C3H3N3+ 1 81.0321 -0.42
  89.038 C7H5+ 1 89.0386 -6.01
  91.0408 C6H5N+ 1 91.0417 -8.87
  95.0488 C4H5N3+ 1 95.0478 11.01
  96.0514 C3[13]CH5N3+ 1 96.0517 -2.82
  105.045 C6H5N2+ 1 105.0447 2.54
  106.0657 C7H8N+ 1 106.0651 5.04
  107.068 C6[13]CH8N+ 1 107.069 -9.91
  134.0705 C7H8N3+ 1 134.0713 -5.68
  135.0736 C6[13]CH8N3+ 1 135.0752 -11.73
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  51.022 2556 11
  53.0375 11140 49
  65.0374 1692 7
  66.0454 3496 15
  67.0405 3720 16
  77.0376 13508 59
  78.033 2120 9
  79.0534 190096 842
  80.0485 6584 29
  80.0565 8156 36
  81.0321 1228 5
  89.038 3372 14
  91.0408 2844 12
  95.0488 46744 207
  96.0514 2896 12
  105.045 23416 103
  106.0657 34708 153
  107.068 1464 6
  134.0705 225492 999
  135.0736 26624 117
//

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