ACCESSION: MSBNK-LCSB-LU069803
RECORD_TITLE: Carbutamide; LC-ESI-QFT; MS2; CE: 45; 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 7086
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7084
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 6324375.0625
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$SPLASH: splash10-0a4i-7900000000-16b3ced817717ec2d094
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.16
  53.0386 C4H5+ 1 53.0386 0.87
  54.0339 C3H4N+ 1 54.0338 1.12
  55.0178 C3H3O+ 1 55.0178 -0.37
  57.0699 C4H9+ 1 57.0699 0.14
  58.0652 C3H8N+ 1 58.0651 1.13
  65.0386 C5H5+ 1 65.0386 -0.37
  67.0177 C4H3O+ 1 67.0178 -1.6
  68.0494 C4H6N+ 1 68.0495 -0.48
  69.0335 C4H5O+ 1 69.0335 0.46
  72.0808 C4H10N+ 1 72.0808 -0.14
  74.0964 C4H12N+ 1 74.0964 -0.51
  78.0338 C5H4N+ 1 78.0338 -0.23
  79.0179 C5H3O+ 1 79.0178 0.19
  80.0495 C5H6N+ 1 80.0495 0.27
  82.0288 C4H4NO+ 1 82.0287 1.32
  92.0495 C6H6N+ 2 92.0495 0.15
  93.0574 C6H7N+ 2 93.0573 1.15
  95.0365 C5H5NO+ 1 95.0366 -1.15
  96.0444 C5H6NO+ 1 96.0444 0
  107.0604 C6H7N2+ 2 107.0604 0.12
  108.0444 C6H6NO+ 1 108.0444 -0.08
  109.0524 C6H7NO+ 1 109.0522 1.57
  110.0601 C6H8NO+ 1 110.06 0.41
  117.1024 C5H13N2O+ 1 117.1022 1.04
  120.0557 C6H6N3+ 3 120.0556 0.48
  155.0276 C6H7N2OS+ 1 155.0274 1.51
  156.0114 C6H6NO2S+ 1 156.0114 -0.01
  171.0808 C4H15N2O3S+ 3 171.0798 5.69
  173.0382 C6H9N2O2S+ 1 173.0379 1.45
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  53.0022 4928.2 6
  53.0386 6496.7 8
  54.0339 4795.4 6
  55.0178 10554.7 14
  57.0699 149135.2 201
  58.0652 3590.8 4
  65.0386 38005.9 51
  67.0177 1967.7 2
  68.0494 135648.9 183
  69.0335 8737.2 11
  72.0808 4179.5 5
  74.0964 699150.5 944
  78.0338 14675.4 19
  79.0179 20714.8 27
  80.0495 4220.8 5
  82.0288 3369.2 4
  92.0495 288640.1 389
  93.0574 5037.7 6
  95.0365 4882 6
  96.0444 19750.6 26
  107.0604 24966 33
  108.0444 713994.2 964
  109.0524 3573.3 4
  110.0601 86388.2 116
  117.1024 3002.5 4
  120.0557 19599.2 26
  155.0276 9686.5 13
  156.0114 739450.1 999
  171.0808 7623.8 10
  173.0382 4452.5 6
//