ACCESSION: MSBNK-MSSJ-MSJ03026
RECORD_TITLE: Cyproheptadine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 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$NAME: Cyproheptadine
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.411 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 288.174672
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-4290000000-34d30155a13f558e5811
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  44.3 19959 29
  58.3 126406 182
  70.2 44218 64
  82.3 9024 13
  94.3 12072 17
  96.2 156698 226
  97.2 20772 30
  110.2 44582 64
  117.3 12506 18
  129.2 12734 18
  167.2 8088 12
  191.1 99696 144
  196.2 41892 60
  197.2 27082 39
  203.2 7527 11
  205.2 17975 26
  216.2 16406 24
  217.2 18077 26
  231.2 12267 18
  245.3 8781 13
  288.2 692399 999
//