ACCESSION: MSBNK-LCSB-LU069306
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 693
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8326
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8324
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Tolbutamide
CH$NAME: 1-butyl-3-(4-methylphenyl)sulfonylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H18N2O3S
CH$EXACT_MASS: 270.1038
CH$SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
CH$LINK: CAS
64-77-7
CH$LINK: CHEBI
27999
CH$LINK: KEGG
C07148
CH$LINK: PUBCHEM
CID:5505
CH$LINK: INCHIKEY
JLRGJRBPOGGCBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
5304
AC$INSTRUMENT: Q Exactive 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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.050 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 4898373.46875
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0006-9000000000-5b50cfaca24da9323898
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.52
55.0179 C3H3O+ 1 55.0178 0.39
57.0699 C4H9+ 1 57.0699 0.21
63.0229 C5H3+ 1 63.0229 -0.43
65.0386 C5H5+ 1 65.0386 -0.14
67.0542 C5H7+ 1 67.0542 0.09
74.0964 C4H12N+ 1 74.0964 -0.3
79.0543 C6H7+ 1 79.0542 0.66
79.98 H2NO2S+ 1 79.9801 -1.32
91.0542 C7H7+ 1 91.0542 0.18
92.0621 C7H8+ 1 92.0621 0.53
93.0699 C7H9+ 1 93.0699 -0.11
95.0491 C6H7O+ 1 95.0491 -0.14
106.065 C7H8N+ 2 106.0651 -0.95
108.057 C7H8O+ 1 108.057 0.11
109.0648 C7H9O+ 1 109.0648 0.35
119.0604 C7H7N2+ 2 119.0604 0.43
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
53.0022 10270 6
55.0179 4700.4 3
57.0699 127534.4 83
63.0229 7472.3 4
65.0386 466301.9 305
67.0542 7728.5 5
74.0964 28136.7 18
79.0543 1973.7 1
79.98 8256.7 5
91.0542 1523950.1 999
92.0621 2083 1
93.0699 6277.5 4
95.0491 5272.9 3
106.065 2250.5 1
108.057 4828.6 3
109.0648 107940.1 70
119.0604 122413.7 80
//
