ACCESSION: MSBNK-MSSJ-MSJ01962
RECORD_TITLE: Carvedilol; 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 20230328-6.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.274 min
AC$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$SPLASH: splash10-0pb9-9800000000-2c52c072ec31039737a3
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  28.4 3292 24
  29.4 1485 11
  30.4 2366 17
  39.3 4463 32
  41.3 5183 37
  42.4 10807 78
  44.4 13040 94
  55.3 8270 60
  56.3 138495 999
  57.2 6531 47
  58.4 11431 82
  65.1 2177 16
  67.2 3510 25
  68.3 6181 45
  70.3 4753 34
  71.2 1511 11
  73.4 2268 16
  74.2 4116 30
  77.3 15019 108
  80.3 7357 53
  82.3 9142 66
  84.3 13347 96
  86.2 8051 58
  91.2 9389 68
  93.2 11519 83
  95.2 15174 109
  100.2 87788 633
  121.2 3863 28
  122.2 5403 39
  123.2 4656 34
  128.3 4627 33
  129.3 4700 34
  130.2 4438 32
  137.4 1436 10
  139.2 2231 16
  141.2 2451 18
  150.9 3737 27
  155.1 6877 50
  156.2 12901 93
  165.0 2451 18
  166.2 12918 93
  167.1 23255 168
  168.1 18833 136
  179.1 5051 36
  180.1 5136 37
  182.2 6926 50
  183.2 8601 62
  184.5 2451 18
  190.9 2379 17
  192.2 2740 20
  193.2 12847 93
  194.2 44770 323
  196.1 5298 38
  204.1 3228 23
  207.1 1809 13
  210.2 1447 10
  222.2 5940 43
//