ACCESSION: MSBNK-Eawag-EQ01077904
RECORD_TITLE: Ketorolac; LC-ESI-QFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10779
CH$NAME: Ketorolac
CH$NAME: 5-(phenylcarbonyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H13NO3
CH$EXACT_MASS: 255.0895433
CH$SMILES: C1CN2C(=CC=C2C(=O)C3=CC=CC=C3)C1C(=O)O
CH$IUPAC: InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)
CH$LINK: CAS 66635-92-5
CH$LINK: CHEBI 6129
CH$LINK: KEGG C07062
CH$LINK: PUBCHEM CID:3826
CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3694
AC$INSTRUMENT: Exploris 240 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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282
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 6.898 min
MS$FOCUSED_ION: BASE_PEAK 256.0964
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968
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 3.15.1.1
PK$SPLASH: splash10-0a4i-0900000000-be7b5466efe75fce2f03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  95.0491 C6H7O+ 1 95.0491 -0.73
  105.0334 C7H5O+ 1 105.0335 -0.4
  106.0649 C7H8N+ 1 106.0651 -2.26
  178.0499 C9H8NO3+ 1 178.0499 0.3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  95.0491 9169659 72
  105.0334 126904560 999
  106.0649 1292438.4 10
  178.0499 6337150 49
//
