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MassBank Record: MSBNK-Eawag-EQ279103

1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ279103
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 45; 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 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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 134.0712
MS$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$SPLASH: splash10-001i-1900000000-7ebe2c5a93508ff20f65
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 -0.12
  77.0384 C6H5+ 1 77.0386 -1.64
  78.0337 C5H4N+ 1 78.0338 -1.99
  79.0542 C6H7+ 1 79.0542 -0.34
  80.0494 C5H6N+ 1 80.0495 -0.82
  95.0492 C6H7O+ 1 95.0491 0.2
  96.0444 C5H6NO+ 1 96.0444 0.1
  105.0448 C6H5N2+ 1 105.0447 0.62
  106.0651 C7H8N+ 1 106.0651 0.14
  134.0712 C7H8N3+ 1 134.0713 -0.4
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  53.0386 4538116.5 3
  77.0384 13307280 8
  78.0337 1761080 1
  79.0542 137498864 91
  80.0494 2618561 1
  95.0492 15983518 10
  96.0444 3441231.2 2
  105.0448 7994527.5 5
  106.0651 75696040 50
  134.0712 1495008512 999
//

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