ACCESSION: MSBNK-MSSJ-MSJ01908
RECORD_TITLE: Oxybuprocaine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0543-9600000000-f9d09373785db6ebae93
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  27.4 3344 16
  29.4 6567 32
  44.3 111475 535
  52.2 7411 36
  53.3 36333 174
  57.3 3853 19
  70.3 2409 12
  72.3 60946 293
  79.2 5807 28
  80.3 208027 999
  90.1 2119 10
  91.2 2372 11
  100.3 32217 155
  106.3 11544 55
  108.2 127981 615
  136.1 123360 592
  179.2 3205 15
  180.1 2450 12
  192.1 4819 23
//