ACCESSION: MSBNK-Eawag-EA016707
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0059-9700000000-feea3f1c70b1fe826d48
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  63.0227 C5H3+ 1 63.0229 -3.44
  65.0387 C5H5+ 1 65.0386 2.67
  66.0464 C5H6+ 1 66.0464 -0.02
  67.0417 C4H5N+ 1 67.0417 1.33
  77.0386 C6H5+ 1 77.0386 0.56
  78.0338 C5H4N+ 1 78.0338 -0.71
  78.0464 C6H6+ 1 78.0464 0.62
  79.0542 C6H7+ 1 79.0542 0.3
  80.0494 C5H6N+ 1 80.0495 -0.69
  81.0331 C5H5O+ 1 81.0335 -4.7
  89.0386 C7H5+ 1 89.0386 0.15
  91.0417 C6H5N+ 1 91.0417 -0.01
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0445 C5H6NO+ 1 96.0444 1.04
  104.0495 C7H6N+ 1 104.0495 0.52
  105.0447 C6H5N2+ 1 105.0447 0.05
  106.0651 C7H8N+ 1 106.0651 0.04
  134.0713 C7H8N3+ 1 134.0713 0.2
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0385 132663.6 21
  63.0227 22520.1 3
  65.0387 41368.2 6
  66.0464 66992.6 10
  67.0417 123593.7 19
  77.0386 4575161.9 737
  78.0338 125290.5 20
  78.0464 62827.1 10
  79.0542 4107898.2 662
  80.0494 224213.6 36
  81.0331 41226.1 6
  89.0386 200757.3 32
  91.0417 245457.9 39
  95.0492 517690.4 83
  96.0445 88893.1 14
  104.0495 65701.1 10
  105.0447 1145575 184
  106.0651 1790817.2 288
  134.0713 6196661.5 999
//