MassBank Record: ETS00115



 1-Methylbenzotriazole; LC-ESI-ITFT; MS2; 80-110; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: ETS00115
RECORD_TITLE: 1-Methylbenzotriazole; 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 Reference Standard (Level 1)
COMMENT: Source; 1MeBT_MSMS.txt

CH$NAME: 1-Methylbenzotriazole CH$NAME: 1-Methyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0640 CH$SMILES: CN1C2=CC=CC=C2N=N1 CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3 CH$LINK: INCHIKEY HXQHRUJXQJEGER-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 24133
AC$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$CHROMATOGRAPHY: RETENTION_TIME 20.1 min AC$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$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-057l-9600000000-b8f0212b458aee931c9c PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 51.0221 403104 21 53.0378 5305204 274 55.017 358356.8 19 63.0221 422114.7 22 64.03 410437.9 21 65.0377 1778698 92 65.0601 260296.5 13 77.0378 10514325 544 78.033 388613.9 20 78.0456 3642338 188 79.0534 6882944 356 80.0486 268054.6 14 81.0327 1154999 60 91.0409 13589448 703 95.0484 2096391 108 104.0486 464229 24 105.044 7129726 369 105.0565 415210.4 21 106.0644 6283529 325 134.0706 19316508 999 //