ACCESSION: MSBNK-MSSJ-MSJ03121
RECORD_TITLE: Talipexole; 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 20230406-2.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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.719 min
AC$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$SPLASH: splash10-004l-8900000000-bf9d23f2e4c58e1d19da
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  39.3 9616 86
  41.3 58742 526
  42.3 14345 128
  43.2 2852 26
  45.3 2604 23
  51.1 1667 15
  53.3 2130 19
  55.3 5798 52
  56.4 2856 26
  59.2 6597 59
  60.2 1312 12
  65.3 7532 67
  66.4 1236 11
  67.3 6437 58
  68.3 4867 44
  69.1 1293 12
  70.1 2432 22
  71.2 2728 24
  77.2 9786 88
  78.2 1544 14
  80.3 10870 97
  81.3 7497 67
  82.3 8471 76
  84.3 16247 145
  85.2 9340 84
  86.3 4018 36
  92.2 3201 29
  93.2 5192 46
  94.2 5627 50
  95.2 2633 24
  97.1 15690 140
  99.2 4883 44
  100.2 54804 491
  109.3 5601 50
  110.3 1341 12
  111.1 1533 14
  112.1 3245 29
  113.2 8951 80
  114.2 4313 39
  119.2 1461 13
  124.2 1125 10
  127.2 111571 999
  128.3 1710 15
  139.1 13399 120
  141.2 20816 186
  142.2 12986 116
  153.1 1772 16
  169.3 1305 12
  210.1 2181 20
//