MassBank Record: MSBNK-MSSJ-MSJ01906
ACCESSION: MSBNK-MSSJ-MSJ01906
RECORD_TITLE: Oxybuprocaine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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: splash10-0f7c-0900000000-22183c0d12f1699252c2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
44.3 29749 69
72.3 84531 197
80.2 4966 12
100.3 428652 999
108.2 40605 95
135.1 7971 19
136.2 412462 961
179.1 9697 23
180.2 29974 70
192.2 323682 754
236.2 66970 156
//