ACCESSION: MSBNK-LCSB-LU069356
RECORD_TITLE: Tolbutamide; 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 693
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 4159
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4156
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Tolbutamide
CH$NAME: 1-butyl-3-(4-methylphenyl)sulfonylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₂O₃S
CH$EXACT_MASS: 270.1038
CH$SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C)C=C1
CH$IUPAC: InChI=1S/C12H18N2O3S/c1-3-4-9-13-12(15)14-18(16,17)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3,(H2,13,14,15)
CH$LINK: CAS 64-77-7
CH$LINK: CHEBI 27999
CH$LINK: KEGG C07148
CH$LINK: PUBCHEM CID:5505
CH$LINK: INCHIKEY JLRGJRBPOGGCBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5304

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 16.151 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9857
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7473363.195801
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$SPLASH: splash10-06vi-9500000000-a6955e944f6b749bcf1b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 -0.06
  63.9625 O2S- 1 63.9624 0.17
  77.9656 NO2S- 1 77.9655 0.49
  78.9734 HNO2S- 1 78.9733 0.45
  79.9812 H2NO2S- 1 79.9812 0.13
  80.9652 HO3S- 1 80.9652 0.1
  93.9605 NO3S- 1 93.9604 0.14
  103.0428 C7H5N- 2 103.0427 0.76
  104.0507 C7H6N- 2 104.0506 1.04
  106.0662 C7H8N- 2 106.0662 -0.02
  107.0502 C7H7O- 1 107.0502 0.06
  122.0612 C7H8NO- 1 122.0611 0.19
  150.0559 C8H8NO2- 1 150.0561 -0.79
  170.0281 C7H8NO2S- 1 170.0281 0.08
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.9706 829429.2 429
  63.9625 411350.2 212
  77.9656 240767 124
  78.9734 864265.8 447
  79.9812 1224046.5 633
  80.9652 69602.6 36
  93.9605 495107.2 256
  103.0428 21542.8 11
  104.0507 12768 6
  106.0662 1931184.4 999
  107.0502 125983.7 65
  122.0612 264825.1 136
  150.0559 17668.1 9
  170.0281 196628.7 101
//