ACCESSION: MSBNK-MSSJ-MSJ01914
RECORD_TITLE: Oxypertine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.174 min
AC$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$SPLASH: splash10-0fk9-3900000000-9915aaefea7ccaae500c
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  42.3 26769 159
  57.4 3405 20
  70.3 168460 999
  77.2 23582 140
  82.4 3131 19
  91.3 1952 12
  98.3 4122 24
  104.2 113715 674
  105.2 2693 16
  115.8 2221 13
  117.3 5604 33
  120.4 5162 31
  127.9 1879 11
  129.2 3400 20
  130.1 6092 36
  131.1 7260 43
  132.2 112700 668
  133.2 11238 67
  138.2 2262 13
  143.2 5376 32
  144.2 11769 70
  145.3 4027 24
  146.3 7861 47
  147.3 4938 29
  156.3 10393 62
  157.2 15237 90
  159.1 14672 87
  160.1 61338 364
  161.3 2729 16
  172.2 48001 285
  174.2 45529 270
  175.1 20821 123
  184.3 6652 39
  185.2 3608 21
  186.2 6976 41
  187.2 44166 262
  188.2 28305 168
  202.2 44737 265
  203.2 13467 80
  218.2 8060 48
//