ACCESSION: MSBNK-Eawag-EQ01163102
RECORD_TITLE: Tolbutamide; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-00di-8900000000-16ab406db58bcdea8ebc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0699 C4H9+ 1 57.0699 0.9
  74.0964 C4H12N+ 1 74.0964 -0.13
  91.0542 C7H7+ 1 91.0542 -0.18
  109.0643 C7H9O+ 1 109.0648 -4.43
  119.0603 C7H7N2+ 1 119.0604 -0.23
  154.032 C7H8NOS+ 1 154.0321 -0.68
  155.0161 C7H7O2S+ 1 155.0161 0.06
  172.0427 C7H10NO2S+ 1 172.0427 -0.1
  271.1113 C12H19N2O3S+ 1 271.1111 0.9
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0699 6369656 54
  74.0964 116086408 999
  91.0542 2418736.5 20
  109.0643 713105.9 6
  119.0603 6052681.5 52
  154.032 1348208 11
  155.0161 69254968 595
  172.0427 48574660 418
  271.1113 6576948.5 56
//