ACCESSION: MSBNK-MSSJ-MSJ03041
RECORD_TITLE: Spiperone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 50 V; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 8.173 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 394.193616
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-4900000000-4aae8f8ce0284f20f674
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  26.3 1935 63
  28.2 1290 42
  42.3 894 29
  56.0 2792 91
  65.9 664 22
  84.2 8504 277
  92.1 7305 238
  95.0 15272 498
  96.1 332 11
  101.0 634 21
  102.8 332 11
  107.1 664 22
  116.0 9388 306
  121.1 1240 40
  127.5 332 11
  129.1 1673 55
  132.0 806 26
  137.1 1776 58
  142.0 7293 238
  144.0 30642 999
  149.1 1611 53
  150.9 1182 39
  156.9 332 11
  159.9 332 11
  160.8 664 22
  163.0 5288 172
  163.9 632 21
  167.0 332 11
  168.7 332 11
  173.0 2503 82
  180.0 4636 151
  201.1 664 22
  230.0 2725 89
//