MassBank Record: ETS00116



 1-Methoxymethylbenzotriazole; 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: ETS00116
RECORD_TITLE: 1-Methoxymethylbenzotriazole; 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; 1MeOMeBT_MSMS.txt

CH$NAME: 1-Methoxymethylbenzotriazole CH$NAME: 1-Methoxymethyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Biotransformation Product CH$FORMULA: C8H9N3O CH$EXACT_MASS: 163.1766 CH$SMILES: n1nn(c2ccccc12)COC CH$IUPAC: InChI=1S/C8H9N3O/c1-12-6-11-8-5-3-2-4-7(8)9-10-11/h2-5H,6H2,1H3 CH$LINK: INCHIKEY QEIXBXXKTUNWDK-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 472332
AC$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$CHROMATOGRAPHY: RETENTION_TIME 21.2 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.1839 MS$FOCUSED_ION: PRECURSOR_M/Z 164.1839 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: Manual Extraction
PK$SPLASH: splash10-0560-6900000000-4f44a16e9a39e253be95 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 53.0377 551996.9 237 65.0375 123377 53 65.0594 139898.5 60 77.0378 959975 413 78.0455 207256.4 89 79.0534 697642.3 300 91.041 373074.8 160 93.056 94755.2 41 95.0482 155610.5 67 104.0486 279105.4 120 105.0439 864144.3 372 106.0644 760186.6 327 120.0438 318467.3 137 134.0705 2322346 999 //