MassBank Record: ETS00113



 Benzotriazolyl-3-propanoic acid (TP22) (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00113
RECORD_TITLE: Benzotriazolyl-3-propanoic acid (TP22) (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: isomers possible (Level 3)
COMMENT: Source; 192m0757b_MSMS.txt
COMMENT: Location of propanoic acid substituent on benzotriazole unclear.

CH$NAME: Benzotriazolyl-3-propanoic acid (TP22) (Tentative) CH$NAME: 1H-Benzotriazole Transformation Product 22 CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C9H9N3O2 CH$EXACT_MASS: 191.0695 CH$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$CHROMATOGRAPHY: RETENTION_TIME 19.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 192.0757 MS$FOCUSED_ION: PRECURSOR_M/Z 192.0757 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-00di-2900000000-b791bdd037fcba72ff38 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 55.017 2233 9 60.0438 2043.1 8 65.0377 23977.7 95 65.0599 3612.7 14 67.1213 3022.7 12 70.0434 2269.1 9 73.0275 12178.9 48 77.0378 3139.9 12 91.0534 3123.5 12 92.0487 32738.3 130 101.919 1926.6 8 105.0691 3972.5 16 119.047 2017.9 8 120.055 251227.6 999 150.0906 3991.5 16 176.0877 1976.9 8 192.0768 3054.8 12 192.1011 4791.2 19 //