MassBank Record: EA016713



 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA016713
RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 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: splash10-0059-9800000000-575acfe5ba7afcc5387c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0386 C4H5+ 1 53.0386 -0.5 63.023 C5H3+ 1 63.0229 0.53 65.0386 C5H5+ 1 65.0386 0.05 66.0464 C5H6+ 1 66.0464 0.58 67.0417 C4H5N+ 1 67.0417 0.14 77.0386 C6H5+ 1 77.0386 0.69 78.0339 C5H4N+ 1 78.0338 0.31 78.0464 C6H6+ 1 78.0464 -0.15 79.0543 C6H7+ 1 79.0542 0.55 80.0495 C5H6N+ 1 80.0495 0.3 81.0335 C5H5O+ 1 81.0335 -0.14 89.0386 C7H5+ 1 89.0386 -0.3 91.0417 C6H5N+ 1 91.0417 0.21 95.0492 C6H7O+ 1 95.0491 0.2 96.0444 C5H6NO+ 1 96.0444 0.21 104.0494 C7H6N+ 1 104.0495 -0.25 105.0448 C6H5N2+ 1 105.0447 0.34 106.0652 C7H8N+ 1 106.0651 0.32 134.0713 C7H8N3+ 1 134.0713 0.27 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 53.0386 64685.2 16 63.023 14697.9 3 65.0386 19908.3 5 66.0464 44621.2 11 67.0417 62089 16 77.0386 2709504.1 701 78.0339 51165.7 13 78.0464 13328.3 3 79.0543 2593594.1 671 80.0495 127172.7 32 81.0335 14175.2 3 89.0386 102722 26 91.0417 150944.9 39 95.0492 283573.5 73 96.0444 62334.4 16 104.0494 29927.5 7 105.0448 685164.6 177 106.0652 1112930.9 288 134.0713 3858786.3 999 //