MassBank Record: EA016705



 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016705
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 167

CH$NAME: 5-Methyl-1H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.0640 CH$SMILES: c12c(cc(C)cc2)nn[nH]1 CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 136-85-6 CH$LINK: PUBCHEM CID:8705 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8381
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 7500 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 5.8 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0712 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-001i-1900000000-9f20012f968899c3c8ab PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 1 77.0386 0.43 79.0543 C6H7+ 1 79.0542 0.42 80.0492 C5H6N+ 1 80.0495 -3.32 89.0384 C7H5+ 1 89.0386 -2.21 95.0489 C6H7O+ 1 95.0491 -2.85 104.0492 C7H6N+ 1 104.0495 -2.74 105.0448 C6H5N2+ 1 105.0447 0.34 106.0652 C7H8N+ 1 106.0651 0.32 134.0713 C7H8N3+ 1 134.0713 0.42 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 77.0386 1062877.5 50 79.0543 1830930.7 87 80.0492 42217.5 2 89.0384 34963.5 1 95.0489 62721 2 104.0492 29819.2 1 105.0448 158593 7 106.0652 1731593.3 82 134.0713 20907092.6 999 //