ACCESSION: MSBNK-MSSJ-MSJ01824
RECORD_TITLE: Azelnidipine; LC-ESI-QQ; MS2; ESI; NEGATIVE; 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 20230328-2.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.165 min
AC$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$SPLASH: splash10-004i-0940000000-dbf5a7a5987b823d68ef
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  41.2 10107 22
  46.3 11071 24
  66.1 15887 35
  79.0 4594 10
  92.1 9410 21
  105.1 10625 24
  107.1 95901 212
  121.9 16463 36
  133.1 51079 113
  139.1 6924 15
  150.2 5010 11
  155.1 5032 11
  160.9 4563 10
  162.1 6928 15
  167.9 4591 10
  169.0 7242 16
  173.0 10372 23
  177.0 451620 999
  180.0 11624 26
  181.1 6047 13
  184.0 8857 20
  185.0 20263 45
  186.0 7274 16
  193.1 13450 30
  196.2 5845 13
  197.0 5361 12
  208.0 16937 37
  210.0 21737 48
  211.1 7025 16
  213.0 28933 64
  214.0 27279 60
  216.1 6952 15
  219.1 6809 15
  225.1 11446 25
  226.0 32986 73
  227.0 6518 14
  228.1 16569 37
  229.1 5022 11
  238.1 16846 37
  239.0 4526 10
  240.0 15826 35
  241.1 7506 17
  252.0 12791 28
  254.0 51851 115
  256.1 8812 19
  273.2 17249 38
  282.0 40892 90
  284.0 5708 13
  298.1 18383 41
  299.1 16208 36
  300.2 7759 17
  342.1 11063 24
//