MassBank Record: ETS00118

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4-Methylbenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: ETS00118
RECORD_TITLE: 4-Methylbenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+
DATE: 2016.02.03 (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 Reference Standard (Level 1)
COMMENT: Source; 4MeBT_MSMS.txt

CH$NAME: 4-Methylbenzotriazole CH$NAME: 4-Methyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0640 CH$SMILES: CC1=C2C(=CC=C1)NN=N2 CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 109219 CH$LINK: COMPTOX DTXSID50274037 CH$LINK: PUBCHEM CID:122499
AC$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$CHROMATOGRAPHY: RETENTION_TIME 22.0 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0706 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0706 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE Manual Extraction
PK$SPLASH: splash10-003r-9800000000-0d3220cf2630898e4ece PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 51.022 81959.2 28 53.0377 1088498 370 55.0169 45576 15 65.0377 45082 15 66.0454 52728.5 18 67.0407 44876 15 77.0374 44885.7 15 78.0331 93604.9 32 79.0439 27434 9 79.0534 2500214 849 80.0485 105293.6 36 81.0326 144787.9 49 89.0378 58570.3 20 95.0486 31426.4 11 96.0437 48146.6 16 104.0489 29822.8 10 105.0439 104448 35 105.0562 43417.1 15 106.0644 862963.5 293 134.0706 2942887 999 //