ACCESSION: MSBNK-BAFG-CSL23111014747
RECORD_TITLE: Ketorolac; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Ketorolac
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₅H₁₃NO₃
CH$EXACT_MASS: 255.0895
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$LINK: CAS 74103-06-3
CH$LINK: INCHIKEY OZWKMVRBQXNZKK-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.499 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 256.0968
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-004i-9100000000-b0b8c96c5ca0f84e5ed4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  50.0149 0.9 30
  51.0227 4.8 163
  65.0385 0.8 27
  77.0386 29.3 999
  78.0332 0.5 17
  78.0459 0.8 27
  79.054 0.6 20
  104.0492 1.3 44
  105.0329 1.1 37
  105.0452 0.6 20
  105.0566 2.9 98
//