MassBank Record: SM880101



 5-Methylbenzotriazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM880101
RECORD_TITLE: 5-Methylbenzotriazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8801

CH$NAME: 5-Methylbenzotriazole CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-Methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: CC1=CC=C2NN=NC2=C1 CH$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: CHEBI 83455 CH$LINK: PUBCHEM CID:8705 CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8381
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.984 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 134.0711 MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-001i-0900000000-b723164bbf1b1d2e9668 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0387 C4H5+ 1 53.0386 3.19 77.0386 C6H5+ 1 77.0386 -0.08 79.0542 C6H7+ 1 79.0542 0.14 80.0495 C5H6N+ 1 80.0495 0.67 89.0385 C7H5+ 1 89.0386 -0.39 95.0491 C6H7O+ 1 95.0491 -0.12 96.0445 C5H6NO+ 1 96.0444 0.7 105.0447 C6H5N2+ 1 105.0447 -0.19 106.0651 C7H8N+ 1 106.0651 -0.14 134.0712 C7H8N3+ 1 134.0713 -0.3 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 53.0387 1290617.2 1 77.0386 6866726.5 8 79.0542 61014684 72 80.0495 1199882.9 1 89.0385 1140185.5 1 95.0491 7915908.5 9 96.0445 1454701.1 1 105.0447 2410916.5 2 106.0651 35028536 41 134.0712 843967360 999 //