ACCESSION: MSBNK-MSSJ-MSJ03011
RECORD_TITLE: Clomipramine; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 50 V; [M+H]+
DATE: 2023.04.05
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 20230405-1.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$NAME: Clomipramine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₂₃ClN₂
CH$EXACT_MASS: 314.154968
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl
CH$IUPAC: InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
CH$LINK: CAS 303-49-1
CH$LINK: CHEMSPIDER 2699
CH$LINK: INCHIKEY GDLIGKIOYRNHDA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2801

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$CHROMATOGRAPHY: RETENTION_TIME 9.593 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 315.162245
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9000000000-9c62826bdc806bd199e8
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  30.3 4000 15
  42.3 3484 13
  43.3 3612 13
  56.3 3602 13
  58.3 274957 999
  71.4 4446 16
  86.3 32401 118
  165.1 3453 13
  192.1 8499 31
  206.0 3273 12
  220.1 3087 11
  227.1 17552 64
//