ACCESSION: MSBNK-LCSB-LU069806
RECORD_TITLE: Carbutamide; 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 698
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 7017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7015
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Carbutamide
CH$NAME: 1-(4-aminophenyl)sulfonyl-3-butylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H17N3O3S
CH$EXACT_MASS: 271.0991
CH$SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(N)C=C1
CH$IUPAC: InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-18(16,17)10-6-4-9(12)5-7-10/h4-7H,2-3,8,12H2,1H3,(H2,13,14,15)
CH$LINK: CAS
339-43-5
CH$LINK: CHEBI
135118
CH$LINK: KEGG
D02425
CH$LINK: PUBCHEM
CID:9564
CH$LINK: INCHIKEY
VDTNNGKXZGSZIP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9189
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.516 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 272.1063
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7083822.125
MS$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$SPLASH: splash10-014l-9200000000-b9e048555cc01d2f8cbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0022 C3HO+ 1 53.0022 0.95
53.0386 C4H5+ 1 53.0386 -0.5
54.0338 C3H4N+ 1 54.0338 0.35
55.0179 C3H3O+ 1 55.0178 0.94
57.0699 C4H9+ 1 57.0699 0.07
58.0651 C3H8N+ 1 58.0651 0.34
65.0386 C5H5+ 1 65.0386 -0.26
68.0494 C4H6N+ 1 68.0495 -0.81
69.0334 C4H5O+ 1 69.0335 -0.76
74.0964 C4H12N+ 1 74.0964 -0.72
78.0339 C5H4N+ 1 78.0338 0.55
79.0178 C5H3O+ 1 79.0178 -0.29
80.0495 C5H6N+ 1 80.0495 -0.31
83.0492 C5H7O+ 1 83.0491 0.31
92.0495 C6H6N+ 2 92.0495 0.07
93.0573 C6H7N+ 2 93.0573 0.01
96.0446 C5H6NO+ 1 96.0444 1.83
107.0604 C6H7N2+ 2 107.0604 0.12
108.0444 C6H6NO+ 1 108.0444 -0.01
109.0523 C6H7NO+ 1 109.0522 1.15
110.0601 C6H8NO+ 1 110.06 0.13
120.0558 C6H6N3+ 3 120.0556 1.24
124.0761 C7H10NO+ 1 124.0757 3.14
128.0621 C10H8+ 2 128.0621 0.3
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
53.0022 14598.4 14
53.0386 11133.8 11
54.0338 1861.5 1
55.0179 3232.2 3
57.0699 94813.9 93
58.0651 5954.2 5
65.0386 1009023.3 999
68.0494 29870.9 29
69.0334 2281.2 2
74.0964 32063.3 31
78.0339 3876.9 3
79.0178 4604.5 4
80.0495 217125.5 214
83.0492 3512.7 3
92.0495 527790.6 522
93.0573 24582.8 24
96.0446 3902.6 3
107.0604 13603.7 13
108.0444 446426.8 441
109.0523 2556.1 2
110.0601 130676.9 129
120.0558 5666.3 5
124.0761 3972.9 3
128.0621 6104.5 6
//
