MassBank Record: ETS00108



 1H-Benzotriazole TP18 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00108
RECORD_TITLE: 1H-Benzotriazole TP18 (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; 178m0605a_MSMS.txt

CH$NAME: 1H-Benzotriazole TP18 (Tentative) CH$NAME: 1H-Benzotriazole Transformation Product 18 (TP18) CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C8H7N3O2 CH$EXACT_MASS: 177.0538 CH$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$CHROMATOGRAPHY: RETENTION_TIME 18.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 178.0605 MS$FOCUSED_ION: PRECURSOR_M/Z 178.0605 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-00di-5900000000-2b9d20c0153d6051dcd6 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 53.0377 7925.5 64 65.0378 9525 77 73.0112 2107.7 17 76.0494 2087.7 17 77.0378 19888.9 161 79.0533 2912.2 24 88.0208 8507 69 91.0409 19501.5 158 92.0488 19273.8 156 93.0325 3423.7 28 94.0642 7400.9 60 95.0482 10552.6 85 104.0487 19320 156 105.044 13438.4 109 106.0499 2018.9 16 107.191 2649.9 21 120.055 123449.9 999 122.0591 2678.4 22 133.0633 3901.5 32 172.0991 2297.7 19 178.0607 32859.3 266 //