MassBank Record: ETS00110



 1H-Benzotriazole TP20 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00110
RECORD_TITLE: 1H-Benzotriazole TP20 (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: Source; 184m0345a_MSMS.txt

CH$NAME: 1H-Benzotriazole TP20 (Tentative) CH$NAME: 1H-Benzotriazole Transformation Product 20 (TP20) 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$CHROMATOGRAPHY: RETENTION_TIME 14.8 min AC$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: splash10-014i-9000000000-82eea9dcfc024ec9034b PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.1045 1957.8 15 54.033 57291.6 450 55.0171 14250.8 112 59.0546 1974.7 15 64.0173 39939.3 313 65.0598 4427.8 35 66.033 77007.3 604 67.0171 37604.8 295 68.0123 25516.2 200 68.9963 127280.2 999 69.9916 4260.3 33 80.0123 18601.6 146 82.0278 4941.9 39 84.0586 1975.5 16 92.0124 39164.2 307 92.9962 5271.3 41 95.012 6667.4 52 98.0228 6283.8 49 110.0232 8117 64 120.0078 4172.5 33 //