ACCESSION: MSBNK-MSSJ-MSJ01903
RECORD_TITLE: Oxybuprocaine; LC-ESI-QQ; MS; ESI; POSITIVE
DATE: 2023.03.28
AUTHORS: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
LICENSE: CC BY
COPYRIGHT: Koji Yamaguchi, Department of Legal Medicine, Nippon Medical School, 1715 Kamagari, Inzai-shi, Chiba 270-1694, Japan.
COMMENT: Original data are in the 20230328-5.xlsx file.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 23HP8017 to the Mass Spectrometry Society of Japan.

CH$NAME: Oxybuprocaine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₇H₂₈N₂O₃
CH$EXACT_MASS: 308.209985
CH$SMILES: CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N
CH$IUPAC: InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3
CH$LINK: CAS 99-43-4
CH$LINK: CHEMSPIDER 4472
CH$LINK: INCHIKEY CMHHMUWAYWTMGS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4633

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME InertSustain C18 ID 2.1 microm, 2.1 x 100 mm (GL Science, Tokyo, Japan).
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, linear gradient from 90/10 to 2/98 at 0-9 min, 2/98 at 9-12 min, linear gradient from 2/98 to 90/10 at 12-12.1 min, 90/10 at 12.1-15 min.
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.188 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-0a4i-0009000000-83b40b616ab7451e3ce2
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  192.2 22853 13
  244.3 36226 20
  309.3 1789108 999
  310.4 357149 199
  311.4 41611 23
//