ACCESSION: MSBNK-MSSJ-MSJ03027
RECORD_TITLE: Cyproheptadine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0005-9430000000-8c40038fc76fef67c416
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  41.4 3215 13
  42.3 18460 74
  44.3 37304 149
  55.4 4641 19
  58.3 109538 438
  65.3 2894 12
  67.3 21885 88
  68.2 8341 33
  70.3 59582 238
  79.2 5650 23
  80.2 4558 18
  81.2 11836 47
  82.2 70676 283
  84.2 3733 15
  91.3 18385 74
  94.2 32834 131
  95.2 3444 14
  96.2 249823 999
  97.3 64972 260
  108.2 4634 19
  110.3 27634 111
  115.2 22776 91
  117.2 21315 85
  128.1 5310 21
  129.2 29771 119
  141.2 7731 31
  152.1 3031 12
  153.1 8980 36
  154.2 4544 18
  165.1 2555 10
  167.1 11788 47
  178.1 9741 39
  179.2 7352 29
  182.2 4854 19
  191.2 164767 659
  196.2 38472 154
  197.2 11002 44
  202.1 24587 98
  203.1 19759 79
  204.2 20216 81
  205.1 19956 80
  215.2 30589 122
  216.2 20047 80
  217.1 42645 171
  228.3 6928 28
  229.2 9867 39
  230.2 12886 52
  231.2 7193 29
  241.1 5108 20
  245.1 8753 35
  288.2 35683 143
//