ACCESSION: MSBNK-MSSJ-MSJ01959
RECORD_TITLE: Carvedilol; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 20 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 20230328-6.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$NAME: Carvedilol
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₄H₂₆N₂O₄
CH$EXACT_MASS: 406.18925
CH$SMILES: COC1=CC=CC=C1OCCNCC(COC2=CC=CC3=C2C4=CC=CC=C4N3)O
CH$IUPAC: InChI=1S/C24H26N2O4/c1-28-21-10-4-5-11-22(21)29-14-13-25-15-17(27)16-30-23-12-6-9-20-24(23)18-7-2-3-8-19(18)26-20/h2-12,17,25-27H,13-16H2,1H3
CH$LINK: CAS 72956-09-3
CH$LINK: CHEMSPIDER 2487
CH$LINK: INCHIKEY OGHNVEJMJSYVRP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2585

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.274 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 407.196527
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0150900000-07b3564ff256fd5a03e6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  44.4 7985 15
  56.3 5772 11
  58.3 5803 11
  100.2 46399 85
  168.2 5959 11
  180.3 10757 20
  184.0 8433 15
  194.2 7428 14
  196.1 8683 16
  206.2 25563 47
  210.2 9485 17
  222.2 114840 210
  224.2 102834 188
  240.3 6170 11
  283.2 71936 131
  407.3 546582 999
//