MassBank Record: MSBNK-MSSJ-MSJ03036
ACCESSION: MSBNK-MSSJ-MSJ03036
RECORD_TITLE: Spiperone; LC-ESI-QQ; MS; ESI; NEGATIVE
DATE: 2023.04.05
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 20230406-1.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$NAME: Spiperone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C23H26FN3O2
CH$EXACT_MASS: 395.200893
CH$SMILES: C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(=O)C4=CC=C(C=C4)F
CH$IUPAC: InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
CH$LINK: CAS
749-02-0
CH$LINK: CHEMSPIDER
5075
CH$LINK: INCHIKEY
DKGZKTPJOSAWFA-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:5265
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$CHROMATOGRAPHY: RETENTION_TIME 8.173 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
PK$SPLASH: splash10-0006-0009000000-04d3b3ee2d00eddeaf54
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
241.9 30285 12
394.2 2560639 999
395.2 722707 282
396.2 128185 50
440.3 164331 64
441.2 65550 26
462.3 41703 16
478.1 26037 10
//
system version 2.2.8-SNAPSHOT