ACCESSION: MSBNK-Eawag-EQ01163107
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2024.01.16
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11631

CH$NAME: Tolbutamide
CH$NAME: 1-butyl-3-(4-methylphenyl)sulfonylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₈N₂O₃S
CH$EXACT_MASS: 270.103813436
CH$SMILES: CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
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: CHEBI 27999
CH$LINK: PUBCHEM CID:5505
CH$LINK: INCHIKEY JLRGJRBPOGGCBT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5304

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-298
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.959 min

MS$FOCUSED_ION: BASE_PEAK 271.1108
MS$FOCUSED_ION: PRECURSOR_M/Z 271.1111
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00kf-9000000000-50cb642f55c3a3116909
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.72
  57.0698 C4H9+ 1 57.0699 -0.51
  63.023 C5H3+ 1 63.0229 1.51
  65.0386 C5H5+ 1 65.0386 -0.21
  77.0386 C6H5+ 1 77.0386 0.79
  79.9799 H2NO2S+ 1 79.9801 -1.66
  91.0542 C7H7+ 1 91.0542 -0.01
  109.0648 C7H9O+ 1 109.0648 0.46
  119.0605 C7H7N2+ 2 119.0604 1.25
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  51.023 682719.2 7
  57.0698 4956097 54
  63.023 1876390.5 20
  65.0386 69417552 756
  77.0386 835643.8 9
  79.9799 1411637.5 15
  91.0542 91626176 999
  109.0648 824270.2 8
  119.0605 1799608.2 19
//