ACCESSION: MSBNK-Eawag-EQ01163156
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-056r-9800000000-a08a93289feb7c31029f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9706 NOS- 1 61.9706 0.14
  63.9625 O2S- 1 63.9624 0.48
  77.9655 NO2S- 1 77.9655 -0.14
  78.9734 HNO2S- 1 78.9733 0.22
  79.9812 H2NO2S- 1 79.9812 0.2
  104.0506 C7H6N- 1 104.0506 0.28
  106.0663 C7H8N- 1 106.0662 0.33
  107.0502 C7H7O- 1 107.0502 -0.06
  122.0613 C7H8NO- 1 122.0611 1.47
  170.0281 C7H8NO2S- 1 170.0281 -0.37
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.9706 13249556 190
  63.9625 5419856.5 77
  77.9655 5297769.5 76
  78.9734 34657320 497
  79.9812 36752144 527
  104.0506 3550488.2 50
  106.0663 69613840 999
  107.0502 3823273.2 54
  122.0613 2019311.6 28
  170.0281 14363236 206
//