ACCESSION: MSBNK-LCSB-LU069305
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 75; 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 8354
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8351
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 3936954.9375
MS$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$SPLASH: splash10-0006-9200000000-1996caa8d82b803453d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
55.0179 C3H3O+ 1 55.0178 0.53
57.0699 C4H9+ 1 57.0699 0.41
63.023 C5H3+ 1 63.0229 0.48
65.0386 C5H5+ 1 65.0386 -0.02
67.0542 C5H7+ 1 67.0542 0.32
74.0964 C4H12N+ 1 74.0964 -0.2
79.0544 C6H7+ 1 79.0542 1.72
79.9801 H2NO2S+ 1 79.9801 0.68
91.0543 C7H7+ 1 91.0542 0.44
92.0622 C7H8+ 1 92.0621 2.03
93.0699 C7H9+ 1 93.0699 0.47
95.0491 C6H7O+ 1 95.0491 -0.3
106.0652 C7H8N+ 2 106.0651 0.56
108.057 C7H8O+ 1 108.057 -0.03
109.0649 C7H9O+ 1 109.0648 0.63
119.0604 C7H7N2+ 2 119.0604 0.62
120.0575 C8H8O+ 2 120.057 4.23
155.0163 C7H7O2S+ 1 155.0161 1.43
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
53.0022 10286 6
55.0179 9069.3 5
57.0699 233684.4 146
63.023 3756.3 2
65.0386 245900.4 154
67.0542 23636.3 14
74.0964 110528.5 69
79.0544 2546.6 1
79.9801 7179.9 4
91.0543 1591210.5 999
92.0622 4134.7 2
93.0699 13979.1 8
95.0491 11592.2 7
106.0652 4928.4 3
108.057 10853.2 6
109.0649 306874.3 192
119.0604 391586.7 245
120.0575 2833.7 1
155.0163 10070.9 6
//
