ACCESSION: MSBNK-MSSJ-MSJ01907
RECORD_TITLE: Oxybuprocaine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 V; [M+H]+
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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

MS$FOCUSED_ION: PRECURSOR_M/Z 309.217262
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-3900000000-9a42bc64e6676b071ab8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.3 4953 14
  44.3 73434 202
  53.2 8431 23
  72.3 91248 251
  80.3 84437 232
  91.3 5149 14
  100.3 120238 331
  107.2 8279 23
  108.2 143738 395
  136.2 363320 999
  179.2 12481 34
  180.2 7414 20
  192.2 32721 90
  236.3 9967 27
//