ACCESSION: MSBNK-Eawag-EQ01102255
RECORD_TITLE: Gliclazide; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: E. Ceppi [dtc], K. Fenner [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11022
CH$NAME: Gliclazide
CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonylurea
CH$NAME: 1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-(4-methylphenyl)sulfonyl-urea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H21N3O3S
CH$EXACT_MASS: 323.1303625
CH$SMILES: CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CC3CCCC3C2
CH$IUPAC: InChI=1S/C15H21N3O3S/c1-11-5-7-14(8-6-11)22(20,21)17-15(19)16-18-9-12-3-2-4-13(12)10-18/h5-8,12-13H,2-4,9-10H2,1H3,(H2,16,17,19)
CH$LINK: CAS 21187-98-4
CH$LINK: CHEBI 31654
CH$LINK: KEGG D01599
CH$LINK: PUBCHEM CID:3475
CH$LINK: INCHIKEY BOVGTQGAOIONJV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3356
AC$INSTRUMENT: Q Exactive
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 100/0 at 29.5 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.029 min
MS$FOCUSED_ION: BASE_PEAK 322.1231
MS$FOCUSED_ION: PRECURSOR_M/Z 322.1231
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 310160938.23
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0ab9-3900000000-1bc02d25099d83ca9a55
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.9705 NOS- 1 61.9706 -1.93
  63.9623 O2S- 1 63.9624 -2.24
  77.9655 NO2S- 1 77.9655 -0.14
  78.9733 HNO2S- 1 78.9733 -0.47
  79.9811 H2NO2S- 1 79.9812 -0.63
  93.9604 NO3S- 1 93.9604 -0.49
  106.0661 C7H8N- 1 106.0662 -0.72
  107.0502 C7H7O- 1 107.0502 -0.15
  122.0612 C7H8NO- 1 122.0611 0.37
  170.028 C7H8NO2S- 1 170.0281 -0.99
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  61.9705 4482165.5 88
  63.9623 2672524.2 52
  77.9655 1706358.9 33
  78.9733 9720247 191
  79.9811 13774175 271
  93.9604 653895.1 12
  106.0661 50692672 999
  107.0502 1998600 39
  122.0612 1943640.6 38
  170.028 27367312 539
//
