MassBank Record: ETS00105



 1H-Benzotriazole TP9 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00105
RECORD_TITLE: 1H-Benzotriazole TP9 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (2014.06.25)
AUTHORS: Huntscha SDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Hofstetter TBDepartment of Environmental Chemistry, Eawag, Spahr SDepartment of Environmental Chemistry, Eawag, Hollender JDepartment of Environmental Chemistry, Eawag, 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: molecular formula only (Level 4)
COMMENT: Source; 156m0396a_MSMS.txt

CH$NAME: 1H-Benzotriazole TP9 (Tentative) CH$NAME: 1H-Benzotriazole Transformation Product 9 (TP9) CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C5H5N3O3 CH$EXACT_MASS: 155.0330 CH$SMILES: N/A CH$IUPAC: N/A SP$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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 156.0396 MS$FOCUSED_ION: PRECURSOR_M/Z 156.0396 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Manual Extraction
PK$SPLASH: splash10-0002-9100000000-8b2f791ed038864ab2c2 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 65.0602 7058.7 53 85.027 1936.4 15 87.0532 2206.4 17 96.0186 131891.9 999 126.0709 2206.7 17 138.0293 21863 166 156.0405 5193.7 39 //