MassBank Record: ETS00120



 5,6-Dimethylbenzotriazole; 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: ETS00120
RECORD_TITLE: 5,6-Dimethylbenzotriazole; 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; 56diMeBT_MSMS.txt

CH$NAME: 5,6-Dimethylbenzotriazole CH$NAME: 5,6-Dimethyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C8H9N3 CH$EXACT_MASS: 147.07965 CH$SMILES: CC1=CC2=C(C=C1C)N=NN2 CH$IUPAC: InChI=1S/C8H9N3/c1-5-3-7-8(4-6(5)2)10-11-9-7/h3-4H,1-2H3,(H,9,10,11) CH$LINK: INCHIKEY MVPKIPGHRNIOPT-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 70242
AC$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$CHROMATOGRAPHY: RETENTION_TIME 23.5 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 148.0865 MS$FOCUSED_ION: PRECURSOR_M/Z 148.0865 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0f6y-9700000000-8ea7b2a739a4199385c8 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 53.0378 6053408 278 65.0378 1657731 76 77.0378 11050132 508 78.0456 1146484 53 80.0487 2706192 124 81.0327 1172677 54 91.0536 21739368 999 92.0487 1343300 62 93.0566 4069444 187 93.0692 11636571 535 94.0644 1761477 81 95.0484 1890783 87 103.0536 6337539 291 104.0488 5544936 255 105.0441 7897264 363 105.0566 5477499 252 118.0646 2932144 135 119.0723 2995824 138 120.0802 4595562 211 148.0865 16901906 777 //