ACCESSION: MSBNK-MSSJ-MSJ01960
RECORD_TITLE: Carvedilol; LC-ESI-QQ; MS2; ESI; POSITIVE; CID; CE 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$SPLASH: splash10-0uk9-2950000000-5c4b359979817bdd3b81
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  44.3 13375 54
  55.2 3650 15
  56.3 44521 179
  58.2 10836 44
  70.2 4290 17
  72.4 4683 19
  74.3 4304 17
  82.3 15955 64
  84.4 3714 15
  86.3 21337 86
  88.2 3908 16
  93.1 6866 28
  95.2 2843 11
  100.2 247837 999
  102.4 3237 13
  121.3 11490 46
  123.3 8024 32
  135.0 5228 21
  151.2 14718 59
  166.9 3884 16
  168.1 4680 19
  180.2 24124 97
  183.2 5995 24
  184.1 17433 70
  194.2 70386 284
  196.1 23549 95
  198.2 3584 14
  204.3 3023 12
  206.2 12942 52
  207.2 4475 18
  208.3 9871 40
  210.1 17222 69
  211.3 3673 15
  212.4 5510 22
  222.2 93465 377
  224.2 78565 317
  236.3 3131 13
  237.8 3681 15
  247.2 3932 16
  283.2 18921 76
  407.1 5915 24
//