ACCESSION: MSBNK-Eawag-EQ279157
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
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 2791

CH$NAME: 1H-Benzotriazole, 4(or 5)-methyl-
CH$NAME: 4-methyl-2H-benzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇N₃
CH$EXACT_MASS: 133.06400
CH$SMILES: n1nc2c(cccc2[nH]1)C
CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
CH$LINK: CAS 29878-31-7
CH$LINK: PUBCHEM CID:122499
CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 109219
CH$LINK: COMPTOX DTXSID50274037

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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 5.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 132.0567
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0567
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$SPLASH: splash10-0udi-7900000000-93a420ceb0a1cc5af931
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -0.25
  51.024 C4H3- 1 51.024 -0.66
  52.0192 C3H2N- 1 52.0193 -1.4
  63.0115 C4HN- 1 63.0114 1.31
  63.024 C5H3- 1 63.024 0.26
  64.0193 C4H2N- 1 64.0193 0.58
  78.0349 C5H4N- 1 78.0349 -0.55
  88.0193 C6H2N- 1 88.0193 0.42
  89.0271 C6H3N- 1 89.0271 0.48
  102.035 C7H4N- 1 102.0349 0.95
  103.0428 C7H5N- 1 103.0427 0.8
  104.0507 C7H6N- 1 104.0506 1.32
  120.0457 C7H6NO- 1 120.0455 1.69
  132.0568 C7H6N3- 1 132.0567 0.6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0036 368467.5 834
  51.024 12260.4 27
  52.0192 13646.2 30
  63.0115 19328.5 43
  63.024 17842.7 40
  64.0193 65135 147
  78.0349 10639.6 24
  88.0193 208900.2 473
  89.0271 130706 296
  102.035 80947.3 183
  103.0428 440956.2 999
  104.0507 110026.3 249
  120.0457 16936.1 38
  132.0568 364794.9 826
//