ACCESSION: MSBNK-LCSB-LU069854
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 60; 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 3414
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3413
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
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$CHROMATOGRAPHY: RETENTION_TIME 13.452 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 207.0121
MS$FOCUSED_ION: PRECURSOR_M/Z 270.0918
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1256359.609375
MS$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$SPLASH: splash10-00di-4900000000-ce86f955f1316024d37e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
61.9706 NOS- 1 61.9706 -0.37
63.9625 O2S- 1 63.9624 0.59
77.9656 NO2S- 1 77.9655 0.58
78.9733 HNO2S- 1 78.9733 -0.32
79.9812 H2NO2S- 1 79.9812 0.04
80.9653 HO3S- 1 80.9652 1.42
93.9604 NO3S- 1 93.9604 -0.02
107.0615 C6H7N2- 2 107.0615 0.17
108.0455 C6H6NO- 1 108.0455 0.18
171.0234 C6H7N2O2S- 1 171.0234 0.2
187.075 C10H9N3O- 1 187.0751 -0.4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
61.9706 15392.3 38
63.9625 22757.8 57
77.9656 11815.6 29
78.9733 37523.2 94
79.9812 88652.1 223
80.9653 2109.3 5
93.9604 14958.9 37
107.0615 3422.1 8
108.0455 5749 14
171.0234 396482.3 999
187.075 4959.1 12
//
