ACCESSION: MSBNK-MSSJ-MSJ03040
RECORD_TITLE: Spiperone; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-000x-3910000000-6a7c50a6f80115a8fa5b
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  17.5 664 11
  28.2 1415 24
  42.2 4415 75
  55.0 664 11
  56.1 3925 67
  80.3 894 15
  84.1 10990 186
  92.0 5194 88
  93.0 664 11
  95.0 19426 330
  96.3 634 11
  106.9 1878 32
  116.0 7574 128
  119.2 664 11
  127.8 1330 23
  129.0 1910 32
  131.8 664 11
  137.0 3547 60
  141.9 6924 117
  144.0 58888 999
  147.6 664 11
  160.0 664 11
  161.1 1094 19
  161.7 991 17
  162.9 2535 43
  163.9 966 16
  171.1 3943 67
  173.1 15195 258
  174.0 664 11
  174.9 952 16
  180.0 25029 425
  188.1 664 11
  192.1 2423 41
  217.9 1330 23
  230.1 21948 372
  316.7 664 11
  394.0 1330 23
//