MassBank Record: EA016706



 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016706
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, 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: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) AC$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: splash10-003r-4900000000-06cb833ac9a8a2791b0c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 1.01 65.0384 C5H5+ 1 65.0386 -3.02 66.0466 C5H6+ 1 66.0464 3.46 67.0417 C4H5N+ 1 67.0417 0.29 77.0386 C6H5+ 1 77.0386 0.82 78.0339 C5H4N+ 1 78.0338 1.34 79.0543 C6H7+ 1 79.0542 1.05 80.0495 C5H6N+ 1 80.0495 0.93 89.0386 C7H5+ 1 89.0386 0.15 91.0418 C6H5N+ 1 91.0417 2.19 95.0492 C6H7O+ 1 95.0491 0.62 96.0443 C5H6NO+ 1 96.0444 -1.04 104.0494 C7H6N+ 1 104.0495 -0.73 105.0448 C6H5N2+ 1 105.0447 0.43 106.0652 C7H8N+ 1 106.0651 0.98 134.0714 C7H8N3+ 1 134.0713 0.94 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 53.0386 57006.8 4 65.0384 23176.4 1 66.0466 32651.4 2 67.0417 55428 4 77.0386 2706369.7 210 78.0339 69665 5 79.0543 3760076.1 292 80.0495 135360.4 10 89.0386 111638.7 8 91.0418 91349.8 7 95.0492 226938.6 17 96.0443 90884 7 104.0494 31998.5 2 105.0448 671181.8 52 106.0652 2185681.3 170 134.0714 12834543.4 999 //