MassBank Record: MSBNK-MSSJ-MSJ03041
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
//
system version 2.2.8-SNAPSHOT