ACCESSION: MSBNK-MSSJ-MSJ03028
RECORD_TITLE: Cyproheptadine; LC-ESI-QQ; MS2; ESI; POSITIVE; 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$NAME: Cyproheptadine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.411 min
AC$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$SPLASH: splash10-0frw-9640000000-9fed7576ffe187518717
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  41.3 9339 64
  42.3 18991 130
  44.3 29003 199
  55.3 6053 42
  58.3 42794 294
  65.4 3270 22
  67.2 31040 213
  68.3 19053 131
  69.3 3030 21
  70.3 33616 231
  77.2 2838 19
  79.3 7917 54
  80.2 7290 50
  81.2 12020 83
  82.3 93768 644
  88.3 1834 13
  91.2 26995 185
  94.3 19984 137
  95.3 5272 36
  96.3 145531 999
  97.2 17188 118
  103.2 1805 12
  105.1 3190 22
  108.3 2032 14
  110.2 9519 65
  115.1 31373 215
  117.3 24671 169
  127.1 5231 36
  128.2 13920 96
  129.2 15622 107
  141.2 8487 58
  152.1 7424 51
  153.1 12568 86
  154.2 3400 23
  165.1 16377 112
  166.2 1922 13
  167.0 5304 36
  168.0 1850 13
  176.0 1854 13
  178.1 16356 112
  179.2 8668 60
  189.2 15477 106
  190.2 14672 101
  191.1 139262 956
  193.1 3256 22
  196.3 13088 90
  202.1 51356 353
  203.1 30596 210
  204.1 12186 84
  205.1 4880 33
  215.2 79175 543
  216.2 15428 106
  217.1 11970 82
  227.1 4612 32
  228.1 10650 73
  229.1 11865 81
  230.3 3764 26
  239.1 1862 13
  241.1 4513 31
  243.0 2025 14
  258.1 4029 28
  288.1 4179 29
//