ACCESSION: MSBNK-MSSJ-MSJ03119
RECORD_TITLE: Talipexole; 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 20230406-2.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$NAME: Talipexole
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₀H₁₅N₃S
CH$EXACT_MASS: 209.098656
CH$SMILES: C=CCN1CCC2=C(CC1)SC(=N2)N
CH$IUPAC: InChI=1S/C10H15N3S/c1-2-5-13-6-3-8-9(4-7-13)14-10(11)12-8/h2H,1,3-7H2,(H2,11,12)
CH$LINK: CAS 101626-70-4
CH$LINK: CHEMSPIDER 5181
CH$LINK: INCHIKEY DHSSDEDRBUKTQY-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5374

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$CHROMATOGRAPHY: RETENTION_TIME 4.719 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 210.105933
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-7920000000-247fd1b4f6bb70417b1a
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  41.3 10857 34
  42.3 10624 34
  70.3 12208 39
  82.2 8007 25
  84.3 314543 999
  93.3 3740 12
  94.2 10522 33
  96.2 10667 34
  100.1 4780 15
  109.3 8651 27
  111.1 11320 36
  113.1 8859 28
  126.2 15549 49
  127.2 85842 273
  134.2 11141 35
  139.1 49104 156
  141.1 38268 122
  142.2 87795 279
  151.1 6413 20
  153.2 50106 159
  155.1 5919 19
  168.1 34078 108
  169.1 15725 50
  193.2 3456 11
  210.2 135377 430
//