ACCESSION: MSBNK-MSSJ-MSJ01890
RECORD_TITLE: Imipramine; 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 20230328-4.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$NAME: Imipramine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₉H₂₄N₂
CH$EXACT_MASS: 280.19394
CH$SMILES: CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31
CH$IUPAC: InChI=1S/C19H24N2/c1-20(2)14-7-15-21-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)21/h3-6,8-11H,7,12-15H2,1-2H3
CH$LINK: CAS 50-49-7
CH$LINK: CHEMSPIDER 3568
CH$LINK: INCHIKEY BCGWQEUPMDMJNV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3696

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$CHROMATOGRAPHY: RETENTION_TIME 8.828 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 281.201217
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-9100000000-48f6587b80938bf158e2
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  42.3 6904 14
  43.3 13295 27
  56.3 7753 16
  58.3 492473 999
  86.3 62806 127
  165.2 5337 11
  167.2 10200 21
  192.1 17050 35
  193.1 65760 133
//