ACCESSION: MSBNK-Eawag-EA016706
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-003r-4900000000-06cb833ac9a8a2791b0c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 1.01
  65.0384 C5H5+ 1 65.0386 -3.02
  66.0466 C5H6+ 1 66.0464 3.46
  67.0417 C4H5N+ 1 67.0417 0.29
  77.0386 C6H5+ 1 77.0386 0.82
  78.0339 C5H4N+ 1 78.0338 1.34
  79.0543 C6H7+ 1 79.0542 1.05
  80.0495 C5H6N+ 1 80.0495 0.93
  89.0386 C7H5+ 1 89.0386 0.15
  91.0418 C6H5N+ 1 91.0417 2.19
  95.0492 C6H7O+ 1 95.0491 0.62
  96.0443 C5H6NO+ 1 96.0444 -1.04
  104.0494 C7H6N+ 1 104.0495 -0.73
  105.0448 C6H5N2+ 1 105.0447 0.43
  106.0652 C7H8N+ 1 106.0651 0.98
  134.0714 C7H8N3+ 1 134.0713 0.94
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  53.0386 57006.8 4
  65.0384 23176.4 1
  66.0466 32651.4 2
  67.0417 55428 4
  77.0386 2706369.7 210
  78.0339 69665 5
  79.0543 3760076.1 292
  80.0495 135360.4 10
  89.0386 111638.7 8
  91.0418 91349.8 7
  95.0492 226938.6 17
  96.0443 90884 7
  104.0494 31998.5 2
  105.0448 671181.8 52
  106.0652 2185681.3 170
  134.0714 12834543.4 999
//