ACCESSION: MSBNK-MSSJ-MSJ03024
RECORD_TITLE: Cyproheptadine; LC-ESI-QQ; MS; ESI; POSITIVE
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$NAME: Cyproheptadine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₁N
CH$EXACT_MASS: 287.167395
CH$SMILES: CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1
CH$IUPAC: InChI=1S/C21H21N/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11H,12-15H2,1H3
CH$LINK: CAS 129-03-3
CH$LINK: CHEMSPIDER 2810
CH$LINK: INCHIKEY JJCFRYNCJDLXIK-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2913

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 POSITIVE
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$CHROMATOGRAPHY: RETENTION_TIME 9.411 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-000i-0090000000-1b88a155a290ad910368
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  288.3 3341112 999
  289.3 750767 224
  290.3 61706 18
//