ACCESSION: MSBNK-MSSJ-MSJ01823
RECORD_TITLE: Azelnidipine; LC-ESI-QQ; MS2; ESI; NEGATIVE; 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 20230328-2.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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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$CHROMATOGRAPHY: RETENTION_TIME 11.165 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 581.240543
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-004i-0982000000-7311a2e786f87f897918
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  41.2 5915 13
  42.0 5528 12
  46.1 8818 20
  66.1 11311 25
  92.2 4793 11
  107.0 129528 291
  120.1 5593 13
  122.0 20778 47
  133.1 14988 34
  161.0 6583 15
  162.0 4822 11
  167.1 9291 21
  169.1 9462 21
  173.0 13854 31
  177.0 444510 999
  180.2 5861 13
  183.2 7690 17
  184.9 4647 10
  187.1 6015 14
  193.1 26033 59
  208.1 12848 29
  210.1 15080 34
  211.1 12259 28
  213.0 20616 46
  214.0 63004 142
  219.0 17052 38
  225.0 13639 31
  226.1 37075 83
  227.0 4687 11
  228.1 9103 20
  229.1 9133 21
  237.1 9891 22
  238.0 16454 37
  239.2 7222 16
  240.0 12479 28
  240.9 5294 12
  252.1 6028 14
  254.0 67126 151
  255.1 11865 27
  256.1 17076 38
  273.1 22721 51
  282.0 101353 228
  283.2 5629 13
  284.2 5106 11
  299.1 144706 325
  300.1 23895 54
  315.0 5624 13
  325.6 6747 15
  342.1 136454 307
//