MassBank Record: ETS00119

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4-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+

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

ACCESSION: ETS00119
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: Huntscha S, Schymanski E, Hofstetter TB, Spahr S, Hollender J, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Huntscha, S.; Hofstetter, T. B.; Schymanski, E. L.; Spahr, S.; Hollender, J. Biotransformation of Benzotriazoles: Insights from Transformation Product Identification and Compound-Specific Isotope Analysis. Environmental Science & Technology 2014, 48 (8), 4435–43. DOI:10.1021/es405694z
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source; 4OHBT_MSMS.txt

CH$NAME: 4-Hydroxybenzotriazole
CH$NAME: 1,2-dihydrobenzotriazol-4-one
CH$NAME: 2H-benzotriazol-4-ol
CH$NAME: 4-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.043261779999994587342371232807636260986328125
CH$SMILES: C1=CC2=NNN=C2C(=C1)O
CH$IUPAC: InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,10H,(H,7,8,9)
CH$LINK: CAS 26725-51-9
CH$LINK: CHEMSPIDER 10607767
CH$LINK: COMPTOX DTXSID90374722
CH$LINK: INCHIKEY JMTMSDXUXJISAY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:135399369

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$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis T3 3um, 3x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-8 min, 5/95 at 18-21 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0501
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0501
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-001i-9300000000-3ae04a977d9e129ca66d
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0377 133944.7 61
  54.033 68461 31
  62.0144 11921.7 5
  63.0221 446384.8 203
  64.0173 29555.9 13
  68.0122 39307.6 18
  78.0329 27747.3 13
  80.0345 13783 6
  80.0388 19618.6 9
  80.0487 2196992 999
  80.0585 12096.7 6
  80.0604 20813.9 9
  81.0327 423303.8 192
  81.0441 20099.3 9
  90.0331 131374.9 60
  96.0438 16308.4 7
  107.0359 41389.8 19
  108.0438 94480.8 43
  109.0108 13653.8 6
  136.0501 1150555 523
//