MassBank Record: ETS00112

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5-Methyl-1H-Benzotriazole TP42 (Tentative); LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: ETS00112
RECORD_TITLE: 5-Methyl-1H-Benzotriazole TP42 (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, 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: molecular formula only (Level 4)
COMMENT: Source; 192m0757a_MSMS.txt

CH$NAME: 5-Methyl-1H-Benzotriazole TP42 (Tentative)
CH$NAME: 5-Methyl-1H-Benzotriazole Transformation Product 42 (TP42)
CH$NAME: 5-Methylbenzotriazole TP42
CH$COMPOUND_CLASS: N/A; Biotransformation Product
CH$FORMULA: C9H9N3O2
CH$EXACT_MASS: 191.06950000000000500222085975110530853271484375
CH$SMILES: N/A
CH$IUPAC: N/A
SP$SAMPLE: COMMENT 1H-BT samples collected from Duebendorf (GAZ:00113795), 4Me- and 5-Me-BT samples from Regensdorf (GAZ:00064414)
SP$SAMPLE: LOCATION GAZ:00064414; GAZ:00113795

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$MASS_SPECTROMETRY: COLLISION_ENERGY scaled 80 (m/z=200) to 110 (m/z=120)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$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 22.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 192.0757
MS$FOCUSED_ION: PRECURSOR_M/Z 192.0757
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0006-9100000000-4e1d000ec700373eebd5
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  65.0377 10684.8 158
  91.0534 67444.3 999
  102.129 5174.2 77
  116.0481 5813.9 86
  120.1414 2373.8 35
//