ACCESSION: MSBNK-Eawag-EQ279809
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udi-9000000000-3316ee0a2494f07f7945
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.03
  51.023 C4H3+ 1 51.0229 1.83
  53.0386 C4H5+ 1 53.0386 -0.31
  63.023 C5H3+ 1 63.0229 0.85
  65.0386 C5H5+ 1 65.0386 0.51
  77.0385 C6H5+ 1 77.0386 -1.38
  89.0385 C7H5+ 1 89.0386 -0.41
  95.0492 C6H7O+ 1 95.0491 1.04
  105.0447 C6H5N2+ 1 105.0447 0.15
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  50.0151 405.9 136
  51.023 2966.6 999
  53.0386 450.8 151
  63.023 349.6 117
  65.0386 444.9 149
  77.0385 279.2 94
  89.0385 314.6 105
  95.0492 1555.3 523
  105.0447 658.5 221
//