MassBank Record: MSBNK-Eawag-EQ279808
ACCESSION: MSBNK-Eawag-EQ279808
RECORD_TITLE: 1-Methyl-1,2,3-benzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2798
CH$NAME: 1-Methyl-1,2,3-benzotriazole
CH$NAME: 1-methylbenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C7H7N3
CH$EXACT_MASS: 133.06400
CH$SMILES: CN1C2=CC=CC=C2N=N1
CH$IUPAC: InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3
CH$LINK: CAS
13351-73-0
CH$LINK: PUBCHEM
CID:25902
CH$LINK: INCHIKEY
HXQHRUJXQJEGER-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
24133
CH$LINK: COMPTOX
DTXSID40158150
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 2.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 164.9845
MS$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 1.9.6
PK$SPLASH: splash10-0ufs-9100000000-ed8c0b21f2fc78f7556b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.023 C4H3+ 1 51.0229 1.44
53.0386 C4H5+ 1 53.0386 -0.12
63.0229 C5H3+ 1 63.0229 -1.06
65.0385 C5H5+ 1 65.0386 -0.56
77.0386 C6H5+ 1 77.0386 0.04
78.0338 C5H4N+ 1 78.0338 -0.46
79.0543 C6H7+ 1 79.0542 0.42
89.0387 C7H5+ 1 89.0386 1.95
95.0491 C6H7O+ 1 95.0491 -0.75
105.0449 C6H5N2+ 1 105.0447 1.29
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
50.0151 268 110
51.023 2432.3 999
53.0386 567.7 233
63.0229 360.2 147
65.0385 1215.4 499
77.0386 499.2 205
78.0338 367.9 151
79.0543 643.7 264
89.0387 500 205
95.0491 2175.1 893
105.0449 1296.4 532
//