MassBank Record: ETS00119

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4-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: ETS00119
RECORD_TITLE: 4-Hydroxybenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (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$EXACT_MASS: 135.04326178 CH$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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120) AC$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 //