ACCESSION: MSBNK-MSSJ-MSJ03122
RECORD_TITLE: Talipexole; 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 20230406-2.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.719 min
AC$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$SPLASH: splash10-0f96-9400000000-f931c6165b5632720515
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  28.4 750 13
  30.2 663 12
  39.2 11540 205
  41.3 36231 645
  42.3 23487 418
  43.3 4946 88
  44.2 1151 20
  45.1 5412 96
  51.1 912 16
  52.1 1087 19
  53.3 7712 137
  54.3 2864 51
  55.3 5385 96
  56.2 5874 105
  57.3 588 10
  59.2 12085 215
  60.2 7390 132
  61.2 750 13
  65.2 9363 167
  66.2 1650 29
  67.2 10727 191
  68.4 4792 85
  70.2 2756 49
  71.2 6899 123
  72.3 1025 18
  73.2 4415 79
  77.2 5465 97
  78.2 1877 33
  79.2 790 14
  80.3 11480 204
  81.3 2408 43
  82.2 5313 95
  84.3 6203 110
  85.2 10179 181
  86.2 5916 105
  91.3 963 17
  92.2 1129 20
  93.3 4711 84
  94.3 3646 65
  95.1 1408 25
  97.2 7742 138
  98.3 684 12
  99.1 4610 82
  100.2 56120 999
  107.2 2182 39
  109.3 5469 97
  111.2 1737 31
  113.1 2816 50
  114.1 1925 34
  119.1 562 10
  127.1 46027 819
  128.4 1479 26
  135.1 785 14
  139.2 1941 35
  140.2 1643 29
  141.0 6109 109
  142.0 1815 32
  151.1 918 16
  168.0 1092 19
  209.9 1634 29
  211.8 785 14
//