ACCESSION: MSBNK-UFZ-WANA029125AF82PH
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: 5-Methyl-1H-benzotriazole
CH$NAME: 5-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.063997224
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.747 min

MS$FOCUSED_ION: BASE_PEAK 134.0716
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 33387120
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-0059-9800000000-a6b97c9534d440c2f0ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -0.68
  66.0337 C4H4N+ 1 66.0338 -1.49
  66.0462 C5H6+ 1 66.0464 -3.61
  67.0415 C4H5N+ 1 67.0417 -2.2
  77.0385 C6H5+ 1 77.0386 -1.01
  78.0337 C5H4N+ 1 78.0338 -1.81
  78.0463 C6H6+ 1 78.0464 -0.68
  79.0541 C6H7+ 1 79.0542 -1.22
  80.0494 C5H6N+ 1 80.0495 -1.16
  89.0385 C7H5+ 1 89.0386 -0.39
  91.0416 C6H5N+ 1 91.0417 -0.29
  104.0495 C7H6N+ 1 104.0495 0.54
  105.0447 C6H5N2+ 1 105.0447 -0.32
  106.0651 C7H8N+ 1 106.0651 -0.63
  134.0712 C7H8N3+ 1 134.0713 -0.57
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  65.0385 46714.3 6
  66.0337 41436.2 5
  66.0462 90415.1 12
  67.0415 125790.4 17
  77.0385 4555012.5 639
  78.0337 107022.1 15
  78.0463 28110.6 3
  79.0541 5866437.5 823
  80.0494 259083.9 36
  89.0385 240071.5 33
  91.0416 247029.1 34
  104.0495 52942.6 7
  105.0447 1693351.4 237
  106.0651 2018868.8 283
  134.0712 7114149.5 999
//