ACCESSION: MSBNK-MSSJ-MSJ01915
RECORD_TITLE: Oxypertine; LC-ESI-QQ; MS; ESI; NEGATIVE
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$NAME: Oxypertine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₃H₂₉N₃O₂
CH$EXACT_MASS: 379.225965
CH$SMILES: CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
CH$LINK: CAS 153-87-7
CH$LINK: CHEMSPIDER 4479
CH$LINK: INCHIKEY XCWPUUGSGHNIDZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4640

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 NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.174 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-004i-0009100000-38c660d5b95a90a09d4c
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  348.2 38381 10
  363.2 55642 15
  378.3 3655678 999
  379.3 949868 260
  380.3 128031 35
  414.3 58357 16
  424.3 689798 189
  425.3 169731 46
//