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MassBank Record: MSBNK-LCSB-LU069802

Carbutamide; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU069802
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 30; 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 7091
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7089
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7244565.25
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$SPLASH: splash10-0ab9-8900000000-42173c3e26d00ea285cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0387 C4H5+ 1 53.0386 1.8
  57.0699 C4H9+ 1 57.0699 0.34
  65.0386 C5H5+ 1 65.0386 -0.02
  68.0495 C4H6N+ 1 68.0495 -0.25
  72.0807 C4H10N+ 1 72.0808 -0.57
  74.0964 C4H12N+ 1 74.0964 -0.51
  78.034 C5H4N+ 1 78.0338 2.21
  79.0179 C5H3O+ 1 79.0178 1.25
  92.0495 C6H6N+ 2 92.0495 0.32
  96.0444 C5H6NO+ 1 96.0444 0.08
  107.0604 C6H7N2+ 2 107.0604 0.55
  108.0444 C6H6NO+ 1 108.0444 0.06
  110.0599 C6H8NO+ 1 110.06 -1.18
  120.0558 C6H6N3+ 3 120.0556 1.24
  155.0275 C6H7N2OS+ 1 155.0274 0.72
  156.0114 C6H6NO2S+ 1 156.0114 -0.01
  171.0809 C4H15N2O3S+ 3 171.0798 6.4
  173.0381 C6H9N2O2S+ 1 173.0379 0.83
  272.1065 C11H18N3O3S+ 1 272.1063 0.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  53.0387 2136 1
  57.0699 84721 60
  65.0386 4686.6 3
  68.0495 24017.5 17
  72.0807 11092.4 7
  74.0964 1354216.9 969
  78.034 3078.7 2
  79.0179 5134 3
  92.0495 51216.7 36
  96.0444 3801.6 2
  107.0604 6514.2 4
  108.0444 179727.8 128
  110.0599 9236.4 6
  120.0558 5555.3 3
  155.0275 24051.4 17
  156.0114 1395017.2 999
  171.0809 4634.4 3
  173.0381 44494.7 31
  272.1065 8408.9 6
//

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