ACCESSION: MSBNK-MSSJ-MSJ03029
RECORD_TITLE: Cyproheptadine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-014i-9650000000-af28bf2fd8d70f9fb014
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  30.3 1448 15
  39.3 6418 68
  40.3 1233 13
  41.4 11629 123
  42.3 25575 271
  43.3 1596 17
  44.3 24662 261
  53.2 1206 13
  54.3 2489 26
  55.3 6468 69
  56.4 1817 19
  58.3 28296 300
  65.2 5172 55
  67.2 34431 365
  68.3 4572 48
  69.2 2895 31
  70.3 12833 136
  71.4 1235 13
  77.2 5241 56
  78.3 1179 12
  79.3 5811 62
  80.2 10406 110
  81.2 21203 225
  82.3 61063 647
  84.2 1124 12
  91.2 36373 385
  94.2 14472 153
  96.2 62810 665
  97.2 5884 62
  102.4 1235 13
  110.1 3220 34
  114.3 1091 12
  115.2 31557 334
  117.2 7517 80
  127.1 5319 56
  128.2 24975 265
  129.2 4728 50
  141.2 12351 131
  144.3 1235 13
  152.1 17480 185
  153.2 9473 100
  164.0 1589 17
  165.1 44817 475
  166.9 2470 26
  176.1 1463 15
  178.1 21792 231
  179.2 3207 34
  189.1 42907 454
  190.1 19131 203
  191.2 45615 483
  194.4 1769 19
  196.2 1605 17
  202.1 77143 817
  203.1 26823 284
  204.2 8310 88
  213.1 2160 23
  215.1 94325 999
  216.1 5982 63
  217.0 1234 13
  226.0 2976 32
  227.0 2019 21
  228.1 10781 114
  229.2 7609 81
  239.1 6081 64
  240.3 3340 35
  241.1 5334 56
  243.4 1633 17
  287.4 1230 13
  288.1 1289 14
//