MassBank Record: ETS00107



 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) \n

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 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 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: 163.0382 CH$SMILES: O=C(O)c1cccc2nnnc12 CH$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$LINK: INCHIKEY KFJDQPJLANOOOB-UHFFFAOYSA-N SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795 SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.7 min AC$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$DATA_PROCESSING: Manual Extraction
PK$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 //