MassBank Record: ETS00117

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1-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: ETS00117
RECORD_TITLE: 1-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; 1OHBT_MSMS.txt

CH$NAME: 1-hydroxybenzotriazole
CH$NAME: 1-Hydroxy-1H-benzotriazole
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04329999999998790372046642005443572998046875
CH$SMILES: C1=CC=C2C(=C1)N=NN2O
CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
CH$LINK: CHEMSPIDER 68282
CH$LINK: COMPTOX DTXSID3044627
CH$LINK: INCHIKEY ASOKPJOREAFHNY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:75771

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 16.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 136.0505
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0006-9100000000-c7c7301c883ded61d35e
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0377 21126.6 7
  63.0221 287641.2 96
  64.0299 301736.7 100
  65.0251 123765.4 41
  77.0378 101794.8 34
  78.0456 135393.2 45
  80.0488 54113.8 18
  81.0327 23736.1 8
  90.0332 23239.4 8
  91.0291 35252.6 12
  91.041 3007637 999
  91.0503 24114.7 8
  91.0552 30150.8 10
  91.0659 17758.2 6
  92.0361 46286.6 15
  95.0485 22536.7 7
  105.0442 38102.5 13
  109.0517 20906.5 7
  119.0472 367789 122
  136.0499 297236.7 99
//