ACCESSION: MSBNK-Eawag-EQ01163155
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 75%; 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295
AC$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 6.948 min

MS$FOCUSED_ION: BASE_PEAK 269.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0965
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$SPLASH: splash10-0ab9-3900000000-e7c7b1f0a4b1f576a8c6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9707 NOS- 1 61.9706 1.18
  63.9624 O2S- 1 63.9624 -0.83
  77.9655 NO2S- 1 77.9655 -0.33
  78.9733 HNO2S- 1 78.9733 -0.07
  79.9812 H2NO2S- 1 79.9812 0.1
  104.0504 C7H6N- 1 104.0506 -1.63
  106.0662 C7H8N- 1 106.0662 0.11
  107.0503 C7H7O- 1 107.0502 0.65
  170.0281 C7H8NO2S- 1 170.0281 0.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  61.9707 4061072.2 43
  63.9624 2568635.2 27
  77.9655 3109956.5 33
  78.9733 18715818 198
  79.9812 26633270 282
  104.0504 1923783 20
  106.0662 94082688 999
  107.0503 3020170 32
  170.0281 58231024 618
//