ACCESSION: MSBNK-MSSJ-MSJ01951
RECORD_TITLE: Carpipramine; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-6.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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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

PK$SPLASH: splash10-0002-0222900000-40e3f6f7af5177052058
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  109.1 7138 14
  111.0 5329 10
  115.0 7944 15
  131.0 15723 31
  135.0 5561 11
  139.2 5855 11
  141.1 8231 16
  143.9 6228 12
  146.1 7296 14
  148.8 6603 13
  153.1 7180 14
  157.2 5660 11
  159.0 12854 25
  164.6 12751 25
  167.1 5935 12
  169.0 6828 13
  172.3 10345 20
  174.0 5721 11
  180.9 11754 23
  186.9 13252 26
  191.4 7555 15
  193.0 14680 29
  198.9 6088 12
  200.5 7654 15
  201.3 8362 16
  207.0 5243 10
  212.9 12467 24
  214.3 5920 12
  216.9 10076 20
  220.1 5170 10
  227.0 7000 14
  233.2 5886 11
  239.1 9929 19
  240.9 10853 21
  243.0 13619 27
  249.5 5758 11
  253.1 12040 23
  256.9 13348 26
  259.1 8075 16
  270.9 14871 29
  273.1 7894 15
  275.2 7561 15
  277.2 35223 69
  281.1 12246 24
  287.3 5408 11
  289.0 14163 28
  293.2 5560 11
  299.2 10488 20
  307.1 9696 19
  310.2 5786 11
  313.1 9514 19
  321.1 10356 20
  323.2 9632 19
  326.9 5311 10
  333.2 8428 16
  335.0 9642 19
  337.0 7165 14
  343.1 15791 31
  345.4 20153 39
  346.6 5913 12
  354.4 7585 15
  357.1 6591 13
  358.7 5700 11
  362.3 5144 10
  363.1 9526 19
  367.3 10318 20
  369.0 8157 16
  371.2 7193 14
  375.1 7493 15
  383.3 6978 14
  391.5 7025 14
  397.1 8311 16
  398.4 6025 12
  401.5 9072 18
  403.2 5674 11
  408.2 6613 13
  419.5 11906 23
  427.2 6673 13
  438.5 5174 10
  445.3 513353 999
  447.4 26353 51
  467.1 7253 14
  481.1 17208 33
  482.5 13839 27
  483.5 9698 19
  484.1 6188 12
  491.3 95854 187
  492.5 38823 76
  509.4 5196 10
  592.3 5695 11
//