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MassBank Record: MSBNK-LCSB-LU069856

Carbutamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-

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

ACCESSION: MSBNK-LCSB-LU069856
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 90; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3352
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3348

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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13.452 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 222336.6513672
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$SPLASH: splash10-01t9-9000000000-2358f13af8fe7011c9af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.25
  63.9624 O2S- 1 63.9624 -0.06
  77.9655 NO2S- 1 77.9655 0.19
  78.9733 HNO2S- 1 78.9733 -0.04
  79.9812 H2NO2S- 1 79.9812 -0.06
  80.9652 HO3S- 1 80.9652 0.38
  93.9604 NO3S- 1 93.9604 0.06
  108.0455 C6H6NO- 1 108.0455 -0.24
  171.0234 C6H7N2O2S- 1 171.0234 0.2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.9706 86151.1 670
  63.9624 49118.1 382
  77.9655 24721.2 192
  78.9733 85517 665
  79.9812 128439.6 999
  80.9652 6987.3 54
  93.9604 51479.8 400
  108.0455 4250.2 33
  171.0234 24806.9 192
//

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