ACCESSION: MSBNK-Eawag-EQ279808
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0ufs-9100000000-ed8c0b21f2fc78f7556b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -1.03
  51.023 C4H3+ 1 51.0229 1.44
  53.0386 C4H5+ 1 53.0386 -0.12
  63.0229 C5H3+ 1 63.0229 -1.06
  65.0385 C5H5+ 1 65.0386 -0.56
  77.0386 C6H5+ 1 77.0386 0.04
  78.0338 C5H4N+ 1 78.0338 -0.46
  79.0543 C6H7+ 1 79.0542 0.42
  89.0387 C7H5+ 1 89.0386 1.95
  95.0491 C6H7O+ 1 95.0491 -0.75
  105.0449 C6H5N2+ 1 105.0447 1.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0151 268 110
  51.023 2432.3 999
  53.0386 567.7 233
  63.0229 360.2 147
  65.0385 1215.4 499
  77.0386 499.2 205
  78.0338 367.9 151
  79.0543 643.7 264
  89.0387 500 205
  95.0491 2175.1 893
  105.0449 1296.4 532
//