ACCESSION: MSBNK-LCSB-LU069303
RECORD_TITLE: Tolbutamide; 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 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 8415
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8412
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 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 16.050 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 271.1111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5610285.4375
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$SPLASH: splash10-0avi-6900000000-9b9339ef54fa5d62cb1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.74
  55.0179 C3H3O+ 1 55.0178 0.67
  55.0544 C4H7+ 1 55.0542 2.73
  57.0699 C4H9+ 1 57.0699 0.34
  65.0386 C5H5+ 1 65.0386 -0.14
  67.0542 C5H7+ 1 67.0542 -0.59
  74.0964 C4H12N+ 1 74.0964 -0.2
  79.9802 H2NO2S+ 1 79.9801 1.26
  91.0542 C7H7+ 1 91.0542 0.1
  93.0698 C7H9+ 1 93.0699 -0.6
  95.0491 C6H7O+ 1 95.0491 0.02
  106.0652 C7H8N+ 2 106.0651 1.06
  108.057 C7H8O+ 1 108.057 0.04
  109.0648 C7H9O+ 1 109.0648 0.49
  119.0604 C7H7N2+ 2 119.0604 0.49
  120.0575 C8H8O+ 2 120.057 4.04
  154.0322 C7H8NOS+ 1 154.0321 0.79
  155.0162 C7H7O2S+ 1 155.0161 0.25
  172.0428 C7H10NO2S+ 1 172.0427 0.54
  187.0426 C8H11O3S+ 2 187.0423 1.17
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  53.0023 5248.5 7
  55.0179 9224.5 13
  55.0544 1979.3 2
  57.0699 208068.2 297
  65.0386 58596.8 83
  67.0542 29988 42
  74.0964 699683.6 999
  79.9802 3778.3 5
  91.0542 243574.5 347
  93.0698 6415.5 9
  95.0491 12330.5 17
  106.0652 6738.8 9
  108.057 9701.8 13
  109.0648 380659.8 543
  119.0604 644900.3 920
  120.0575 2947.2 4
  154.0322 5766 8
  155.0162 610265.7 871
  172.0428 39871.2 56
  187.0426 2897 4
//