MassBank Record: ETS00121



 Benzotriazole-5-carboxylic acid; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00121
RECORD_TITLE: Benzotriazole-5-carboxylic acid; 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 TB, Schymanski E, Spahr S, Hollender J (2014) Environ. Sci. Technol, 48:4435-4443, DOI:10.1021/es405694z. Biotransformation of benzotriazoles, insights from transformation product identification and compound-specific isotope analysis.
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Source; 5COOHBT_MSMS.txt

CH$NAME: Benzotriazole-5-carboxylic acid CH$NAME: 1H-Benzotriazole-5-carboxylic acid CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C7H5N3O2 CH$EXACT_MASS: 163.0382 CH$SMILES: C1=CC2=C(C=C1C(=O)O)N=NN2 CH$IUPAC: InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10) CH$LINK: INCHIKEY GUOVBFFLXKJFEE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 65749
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE 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$CHROMATOGRAPHY: RETENTION_TIME 18.6 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.0455 MS$FOCUSED_ION: PRECURSOR_M/Z 164.0455 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-05o0-9500000000-05043f0041a393c6e4d3 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0377 174120.3 51 63.0221 759693.3 223 65.0377 1299069 381 68.0123 207241.3 61 78.0329 88778.7 26 80.0487 3410228 999 81.0327 451222.9 132 90.033 1223711 358 91.0408 41546.1 12 92.0486 303483.6 89 96.0438 42021.9 12 106.028 298076.2 87 107.0354 66357.9 19 108.0436 2503491 733 118.028 411839.8 121 118.0393 901877.7 264 119.0473 38886.8 11 120.055 206651.1 61 124.0386 73345.8 21 136.0387 177819.3 52 //