ACCESSION: MSBNK-MSSJ-MSJ03128
RECORD_TITLE: Tandospirone; 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$NAME: Tandospirone
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₁H₂₉N₅O₂
CH$EXACT_MASS: 383.232105
CH$SMILES: C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5
CH$IUPAC: InChI=1S/C21H29N5O2/c27-19-17-15-4-5-16(14-15)18(17)20(28)26(19)9-2-1-8-24-10-12-25(13-11-24)21-22-6-3-7-23-21/h3,6-7,15-18H,1-2,4-5,8-14H2/t15-,16+,17+,18-
CH$LINK: CAS 87760-53-0
CH$LINK: CHEMSPIDER 82421
CH$LINK: INCHIKEY CEIJFEGBUDEYSX-FZDBZEDMSA-N
CH$LINK: PUBCHEM CID:91273

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$CHROMATOGRAPHY: RETENTION_TIME 8.928 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 384.239382
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00fr-3900000000-96c5b7f7a7c55935a442
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.2 2119 10
  55.3 12615 60
  56.3 5146 24
  67.5 2920 14
  77.3 2646 13
  78.3 15408 73
  79.3 56641 269
  80.3 29581 140
  81.2 15040 71
  84.3 7508 36
  93.2 20166 96
  94.3 2404 11
  95.3 30603 145
  96.3 5785 27
  98.3 6923 33
  105.2 7246 34
  106.2 7774 37
  107.2 8905 42
  108.1 3224 15
  119.3 3300 16
  120.2 58743 279
  122.2 210476 999
  132.4 3692 18
  133.2 5297 25
  148.2 33287 158
  150.2 25364 120
  166.2 62847 298
  178.2 80947 384
//