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 (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: 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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 19.8 min AC$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$DATA_PROCESSING: WHOLE Manual Extraction
PK$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 //

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