ACCESSION: MSBNK-MSSJ-MSJ01819
RECORD_TITLE: Azelnidipine; LC-ESI-QQ; MS; ESI; NEGATIVE
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 20230328-2.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$NAME: Azelnidipine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₃₃H₃₄N₄O₆
CH$EXACT_MASS: 582.24782
CH$SMILES: CC1=C(C(C(=C(N1)N)C(=O)OC2CN(C2)C(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC(C)C
CH$IUPAC: InChI=1S/C33H34N4O6/c1-20(2)42-32(38)27-21(3)35-31(34)29(28(27)24-15-10-16-25(17-24)37(40)41)33(39)43-26-18-36(19-26)30(22-11-6-4-7-12-22)23-13-8-5-9-14-23/h4-17,20,26,28,30,35H,18-19,34H2,1-3H3
CH$LINK: CAS 123524-52-7
CH$LINK: CHEMSPIDER 59352
CH$LINK: INCHIKEY ZKFQEACEUNWPMT-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:65948

AC$INSTRUMENT: LCMS-8040 coupled to Nexera XR (Shimadzu, Kyoto, Japan).
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 11.165 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

PK$SPLASH: splash10-001i-0000092000-c2647aeadd00b1a874a6
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  293.2 27095 34
  325.2 38067 48
  342.1 16231 21
  581.3 786378 999
  582.3 286261 364
  583.3 67702 86
  584.3 9585 12
  617.3 95379 121
  618.3 47253 60
  619.3 41536 53
  620.3 15275 19
  627.3 24338 31
  628.3 13176 17
  644.3 56031 71
  645.3 15698 20
  671.4 22420 28
//