MassBank Record: ETS00111



 1H-Benzotriazole TP21 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00111
RECORD_TITLE: 1H-Benzotriazole TP21 (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: molecular formula only (Level 4) 
COMMENT: Low intensity spectrum, most peaks likely noise
COMMENT: Source; 184m0345b_MSMS.txt

CH$NAME: 1H-Benzotriazole TP21 (Tentative) CH$NAME: 1H-Benzotriazole Transformation Product 21 (TP21) CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C6H5N3O4 CH$EXACT_MASS: 183.0280 CH$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$MASS_SPECTROMETRY: IONIZATION ESI AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.1 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 184.0345 MS$FOCUSED_ION: PRECURSOR_M/Z 184.0345 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0002-9000000000-d2a25c896289b97799ed PK$NUM_PEAK: 6 PK$PEAK: m/z int. rel.int. 63.9253 2051.7 142 65.0607 4007.5 277 81.919 2170.1 150 95.1691 2492.7 172 98.023 14445.5 999 101.0004 2039.4 141 //