ACCESSION: MSBNK-Athens_Univ-AU241606
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-QTOF; MS2; CE: Ramp 20-30 eV; R=35000; [M+H]+
DATE: 2019.05.31
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2416

CH$NAME: 5-Methyl-1H-benzotriazole
CH$NAME: 5-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0639972
CH$SMILES: CC1=CC=C2NN=NC2=C1
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: CAS 136-85-6
CH$LINK: CHEBI 83455
CH$LINK: PUBCHEM CID:8705
CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8381
CH$LINK: COMPTOX DTXSID1038743

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 5.782 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 2.10.1

PK$SPLASH: splash10-003r-5900000000-50fa71388c95bebaffa1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0224 C4H3+ 1 51.0229 -10.21
  53.0381 C4H5+ 1 53.0386 -8.86
  66.0457 C5H6+ 1 66.0464 -10.43
  67.0409 C4H5N+ 1 67.0417 -10.67
  77.0382 C6H5+ 1 77.0386 -4.81
  78.0334 C5H4N+ 1 78.0338 -5.41
  78.0455 C6H6+ 1 78.0464 -11.03
  79.054 C6H7+ 1 79.0542 -2.8
  80.0496 C5H6N+ 1 80.0495 1.45
  80.0578 C5[13]CH7+ 1 80.0581 -4.36
  89.039 C7H5+ 1 89.0386 5.04
  91.0421 C6H5N+ 1 91.0417 4.41
  95.0495 C4H5N3+ 1 95.0478 18.18
  96.0524 C3[13]CH5N3+ 1 96.0517 7
  105.0458 C6H5N2+ 1 105.0447 10.31
  106.0661 C7H8N+ 1 106.0651 9.35
  134.0708 C7H8N3+ 1 134.0713 -3.62
  135.0735 C6[13]CH8N3+ 1 135.0752 -12.2
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  51.0224 1312 5
  53.0381 8324 37
  66.0457 1708 7
  67.0409 2252 10
  77.0382 8152 36
  78.0334 1336 5
  78.0455 1168 5
  79.054 115072 513
  80.0496 3904 17
  80.0578 5848 26
  89.039 2360 10
  91.0421 2448 10
  95.0495 20900 93
  96.0524 1432 6
  105.0458 17100 76
  106.0661 15044 67
  134.0708 223656 999
  135.0735 23636 105
//