MassBank Record: MSBNK-MSSJ-MSJ01954
ACCESSION: MSBNK-MSSJ-MSJ01954
RECORD_TITLE: Carpipramine; LC-ESI-QQ; MS2; ESI; NEGATIVE; CID; CE 30 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$NAME: Carpipramine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C28H38N4O
CH$EXACT_MASS: 446.304545
CH$SMILES: C1CCN(CC1)C2(CCN(CC2)CCCN3C4=CC=CC=C4CCC5=CC=CC=C53)C(=O)N
CH$IUPAC: InChI=1S/C28H38N4O/c29-27(33)28(31-18-6-1-7-19-31)15-21-30(22-16-28)17-8-20-32-25-11-4-2-9-23(25)13-14-24-10-3-5-12-26(24)32/h2-5,9-12H,1,6-8,13-22H2,(H2,29,33)
CH$LINK: CAS
5942-95-0
CH$LINK: CHEMSPIDER
2482
CH$LINK: INCHIKEY
NWPJLRSCSQHPJV-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:2580
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.788 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: PRECURSOR_M/Z 445.297268
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-3901400000-1aee948ad03feaf876b8
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
42.2 15282 321
59.1 1740 37
69.2 2048 43
84.9 1276 27
96.8 2534 53
115.0 1702 36
122.1 890 19
133.1 3169 67
189.3 1276 27
191.1 890 19
194.1 47506 999
210.0 890 19
360.2 6134 129
377.0 890 19
445.4 27527 579
//