ACCESSION: MSBNK-Eawag-EA016712
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 167

CH$NAME: 5-Methyl-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.0640
CH$SMILES: c12c(cc(C)cc2)nn[nH]1
CH$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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 134.0712
MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-003r-4900000000-ebf12bfa7b02688f29c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.63
  66.0464 C5H6+ 1 66.0464 -0.18
  67.0417 C4H5N+ 1 67.0417 0.59
  77.0386 C6H5+ 1 77.0386 0.69
  78.034 C5H4N+ 1 78.0338 1.85
  79.0543 C6H7+ 1 79.0542 0.8
  80.0495 C5H6N+ 1 80.0495 0.93
  89.0386 C7H5+ 1 89.0386 0.26
  91.0417 C6H5N+ 1 91.0417 -0.01
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0445 C5H6NO+ 1 96.0444 0.93
  104.0492 C7H6N+ 1 104.0495 -2.36
  105.0447 C6H5N2+ 1 105.0447 0.15
  106.0652 C7H8N+ 1 106.0651 0.61
  134.0713 C7H8N3+ 1 134.0713 0.42
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  53.0386 61484.9 6
  66.0464 23589.5 2
  67.0417 23077.9 2
  77.0386 1916020.7 215
  78.034 34530.8 3
  79.0543 2682394.6 301
  80.0495 90083.9 10
  89.0386 83931.9 9
  91.0417 60958.4 6
  95.0492 177672.9 19
  96.0445 57872.1 6
  104.0492 30744.8 3
  105.0447 470733.8 52
  106.0652 1588723.2 178
  134.0713 8895963.9 999
//