MassBank Record: ETS00101



 Methyl-hydroxy-benzotriazole (TP5) (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: ETS00101
RECORD_TITLE: Methyl-hydroxy-benzotriazole (TP5) (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; 150m0655a_MSMS.txt
COMMENT: Parent compound benzotriazole; all isomers with substituents on C6 ring equally likely

CH$NAME: Methyl-hydroxy-benzotriazole (TP5) (Tentative) CH$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$CHROMATOGRAPHY: RETENTION_TIME 20.6 min AC$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: splash10-0k9i-8900000000-59354c8cae46aa48f26f PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 50.0143 10588.7 37 51.022 10442.4 37 52.0299 30633.2 108 54.033 38290.9 135 55.017 4804.9 17 63.0221 31581.9 112 65.0377 42327.5 149 66.033 66734.2 236 67.0534 15274.7 54 77.0378 8145.3 29 78.033 47728.8 169 79.0408 81428.1 288 81.0326 9264.2 33 82.028 4928.2 17 90.0331 16183.6 57 92.0488 23121.9 82 93.0202 6932.9 24 93.0564 7942.1 28 94.028 95551.9 337 94.0645 10140.7 36 95.0359 16961.5 60 95.0484 32248.8 114 105.0443 5087.8 18 106.028 4607.6 16 107.0359 213132 753 108.0434 5563.4 20 111.0308 15532.9 55 125.0462 5699.8 20 135.0421 282878.9 999 150.0656 111357.3 393 //