MassBank Record: ETS00102



 Methyl-hydroxy-benzotriazole (TP6) (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00102
RECORD_TITLE: Methyl-hydroxy-benzotriazole (TP6) (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; 150m0655b_MSMS.txt
COMMENT: Parent compound benzotriazole; all isomers with substituents on C6 ring equally likely

CH$NAME: Methyl-hydroxy-benzotriazole (TP6) (Tentative) CH$NAME: (4,5,6or7)-hydroxy-(4,5,6or7)-methyl benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C7H7N3O CH$EXACT_MASS: 149.0589 CH$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$CHROMATOGRAPHY: RETENTION_TIME 20.9 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 150.0655 MS$FOCUSED_ION: PRECURSOR_M/Z 150.0655 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0pbj-8900000000-c39c9f1b0b0db793ddc3 PK$NUM_PEAK: 27 PK$PEAK: m/z int. rel.int. 51.0221 2307.1 20 52.0299 13734.9 121 53.038 3484.4 31 54.033 12397.5 109 63.0221 14716.3 130 63.841 2214.1 19 65.0378 33256.8 293 65.0604 3235.7 28 66.033 4303.5 38 67.0533 13098.4 115 77.038 3385.3 30 78.033 6541.6 58 79.0409 28335.8 249 80.0246 4647 41 82.0282 5015.2 44 90.0333 5127.6 45 92.0487 7142.6 63 93.0572 3249.7 29 94.0281 9304.3 82 95.0484 113507.7 999 106.0276 3035.9 27 107.0359 60541.7 533 107.0471 67177.6 591 111.0302 4421.5 39 122.0595 22159.3 195 135.0421 101900.4 897 150.0656 51522.8 453 //