MassBank Record: MSBNK-MSSJ-MSJ01914
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
//