ACCESSION: MSBNK-MSSJ-MSJ01913
RECORD_TITLE: Oxypertine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 V; [M+H]+
DATE: 2023.03.28
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 20230328-5.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$NAME: Oxypertine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₃H₂₉N₃O₂
CH$EXACT_MASS: 379.225965
CH$SMILES: CC1=C(C2=CC(=C(C=C2N1)OC)OC)CCN3CCN(CC3)C4=CC=CC=C4
CH$IUPAC: InChI=1S/C23H29N3O2/c1-17-19(20-15-22(27-2)23(28-3)16-21(20)24-17)9-10-25-11-13-26(14-12-25)18-7-5-4-6-8-18/h4-8,15-16,24H,9-14H2,1-3H3
CH$LINK: CAS 153-87-7
CH$LINK: CHEMSPIDER 4479
CH$LINK: INCHIKEY XCWPUUGSGHNIDZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4640

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$CHROMATOGRAPHY: RETENTION_TIME 9.174 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 380.233242
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0fl0-3920000000-8fda6adce0d200fe528b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  42.4 16379 69
  56.2 2653 11
  70.3 238782 999
  77.2 8971 38
  82.3 3823 16
  91.1 3878 16
  104.2 57311 240
  117.2 5768 24
  127.3 3242 14
  131.2 6220 26
  132.2 196393 822
  144.3 6456 27
  145.1 3341 14
  147.1 3904 16
  157.2 6875 29
  159.2 7283 30
  160.2 81856 342
  172.2 24340 102
  173.2 2690 11
  174.2 47657 199
  175.2 79783 334
  184.1 6404 27
  185.1 8542 36
  186.2 4894 20
  187.2 84387 353
  188.1 31889 133
  202.1 40529 170
  203.2 51792 217
  218.2 78683 329
//