ACCESSION: MSBNK-MSSJ-MSJ03120
RECORD_TITLE: Talipexole; 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 20230406-2.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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.719 min
AC$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$SPLASH: splash10-005c-6900000000-f91dadf61da3f0963bf0
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  39.3 8482 46
  41.3 42163 228
  42.3 16718 91
  56.4 2203 12
  59.2 2153 12
  65.3 3463 19
  67.2 12693 69
  70.3 8323 45
  77.2 14001 76
  78.3 2156 12
  79.2 2535 14
  80.2 10682 58
  81.2 3915 21
  82.3 16816 91
  84.3 122950 666
  85.2 4437 24
  86.2 2348 13
  93.2 7474 40
  94.2 10928 59
  95.2 3109 17
  96.1 2283 12
  97.2 13536 73
  99.2 9882 54
  100.2 17378 94
  108.2 2308 13
  109.2 15156 82
  110.3 2905 16
  111.2 11845 64
  112.1 2076 11
  113.2 17901 97
  114.2 5656 31
  126.2 19043 103
  127.2 184421 999
  128.2 3652 20
  134.2 10321 56
  136.2 3365 18
  139.1 28421 154
  140.1 5705 31
  141.1 37959 206
  142.1 60158 326
  151.1 2009 11
  153.1 9297 50
  168.2 3718 20
  169.1 4736 26
  210.1 4188 23
//