ACCESSION: MSBNK-MSSJ-MSJ01961
RECORD_TITLE: Carvedilol; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0zfr-6910000000-744137f7f8805bb9328c
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  41.4 3980 23
  42.3 10469 60
  43.3 2491 14
  44.3 14063 81
  45.4 2606 15
  56.3 124449 713
  57.3 4462 26
  58.3 7094 41
  68.2 3571 20
  70.4 3006 17
  72.3 2014 12
  73.4 2825 16
  77.3 9885 57
  80.3 3769 22
  82.3 17431 100
  83.2 5525 32
  84.2 14150 81
  86.1 11964 69
  88.5 1837 11
  91.2 4847 28
  93.2 5262 30
  95.2 7378 42
  100.2 174367 999
  119.1 4574 26
  121.3 8468 49
  123.2 16627 95
  124.4 2894 17
  130.1 2448 14
  133.3 2637 15
  136.3 7032 40
  137.1 2922 17
  151.3 9913 57
  154.0 2568 15
  156.1 3783 22
  160.1 2451 14
  161.9 2285 13
  166.2 7223 41
  167.1 8373 48
  168.2 12738 73
  177.3 2340 13
  180.1 4839 28
  183.2 15603 89
  184.0 13612 78
  192.1 6880 39
  194.1 46579 267
  196.2 10476 60
  208.0 4542 26
  209.2 2340 13
  210.2 8807 50
  219.2 1767 10
  222.1 32530 186
  224.2 7549 43
  238.2 2451 14
//