MassBank Record: EQ279157



 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ279157
RECORD_TITLE: 1H-Benzotriazole, 4(or 5)-methyl-; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, 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) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2791

CH$NAME: 1H-Benzotriazole, 4(or 5)-methyl- CH$NAME: 4-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H7N3 CH$EXACT_MASS: 133.06400 CH$SMILES: n1nc2c(cccc2[nH]1)C CH$IUPAC: InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10) CH$LINK: CAS 29878-31-7 CH$LINK: PUBCHEM CID:122499 CH$LINK: INCHIKEY CMGDVUCDZOBDNL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 109219
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$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 132.0567 MS$FOCUSED_ION: PRECURSOR_M/Z 132.0567 MS$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$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0udi-7900000000-93a420ceb0a1cc5af931 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 50.0036 C3N- 1 50.0036 -0.25 51.024 C4H3- 1 51.024 -0.66 52.0192 C3H2N- 1 52.0193 -1.4 63.0115 C4HN- 1 63.0114 1.31 63.024 C5H3- 1 63.024 0.26 64.0193 C4H2N- 1 64.0193 0.58 78.0349 C5H4N- 1 78.0349 -0.55 88.0193 C6H2N- 1 88.0193 0.42 89.0271 C6H3N- 1 89.0271 0.48 102.035 C7H4N- 1 102.0349 0.95 103.0428 C7H5N- 1 103.0427 0.8 104.0507 C7H6N- 1 104.0506 1.32 120.0457 C7H6NO- 1 120.0455 1.69 132.0568 C7H6N3- 1 132.0567 0.6 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 50.0036 368467.5 834 51.024 12260.4 27 52.0192 13646.2 30 63.0115 19328.5 43 63.024 17842.7 40 64.0193 65135 147 78.0349 10639.6 24 88.0193 208900.2 473 89.0271 130706 296 102.035 80947.3 183 103.0428 440956.2 999 104.0507 110026.3 249 120.0457 16936.1 38 132.0568 364794.9 826 //