MassBank Record: ETS00107

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1H-Benzotriazole-4-carboxylic acid (Tentative); 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: ETS00107
RECORD_TITLE: 1H-Benzotriazole-4-carboxylic acid (Tentative); 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 Tentative identification: most likely structure (Level 3)
COMMENT: Source; 164m0445a_MSMS.txt
COMMENT: Structure/data is 1H-Benzotriazole-4-carboxylic acid; other isomers possible (but less likely)

CH$NAME: 1H-Benzotriazole-4-carboxylic acid (Tentative)
CH$NAME: 1H-Benzotriazole-4-carboxylic acid
CH$NAME: 4-Methylbenzotriazole Transformation Product 31
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C7H5N3O2
CH$EXACT_MASS: 163.038199999999989131538313813507556915283203125
CH$SMILES: C1=CC2=NNN=C2C(=C1)C(=O)O
CH$IUPAC: InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)
CH$LINK: COMPTOX DTXSID10212177
CH$LINK: INCHIKEY KFJDQPJLANOOOB-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:6454490
SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)
SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795

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

MS$FOCUSED_ION: BASE_PEAK 164.0445
MS$FOCUSED_ION: PRECURSOR_M/Z 164.0445
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-03dl-9800000000-dbebe5b1fef41cac001f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  63.022 3219.8 339
  72.0405 2278.4 240
  89.0077 2293.9 241
  90.0329 9497.1 999
  110.0411 2641.9 278
  118.0285 5840.4 614
  146.0352 2906 306
  164.0452 5886.7 619
//