MassBank Record: MSBNK-MSSJ-MSJ03040
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
//
system version 2.2.8-SNAPSHOT