ACCESSION: MSBNK-Eawag-EQ279807
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 120; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2798

CH$NAME: 1-Methyl-1,2,3-benzotriazole
CH$NAME: 1-methylbenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.06400
CH$SMILES: CN1C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
CH$LINK: CAS 13351-73-0
CH$LINK: PUBCHEM CID:25902
CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 24133
CH$LINK: COMPTOX DTXSID40158150

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-054k-9200000000-cf9d1981f8aa9dd33446
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.24
  53.0385 C4H5+ 1 53.0386 -0.88
  55.018 C3H3O+ 1 55.0178 2.89
  65.0385 C5H5+ 1 65.0386 -0.87
  72.0444 C3H6NO+ 1 72.0444 -0.28
  78.0338 C5H4N+ 1 78.0338 -0.07
  79.0543 C6H7+ 1 79.0542 0.42
  89.0387 C7H5+ 1 89.0386 1.72
  95.0492 C6H7O+ 1 95.0491 0.93
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0653 C7H8N+ 1 106.0651 1.17
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  51.023 645.7 180
  53.0385 670.4 187
  55.018 307.6 86
  65.0385 1372.8 384
  72.0444 497.8 139
  78.0338 285.5 79
  79.0543 2511.8 703
  89.0387 362.7 101
  95.0492 3565.3 999
  105.0448 2111.7 591
  106.0653 598.2 167
//