ACCESSION: MSBNK-MSSJ-MSJ01834
RECORD_TITLE: Amlodipine; 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 20230328-3.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$NAME: Amlodipine
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₂₀H₂₅ClN₂O₅
CH$EXACT_MASS: 408.145193
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN
CH$IUPAC: InChI=1S/C20H25ClN2O5/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21/h5-8,17,23H,4,9-11,22H2,1-3H3
CH$LINK: CAS 88150-42-9
CH$LINK: CHEMSPIDER 2077
CH$LINK: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2162

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$CHROMATOGRAPHY: RETENTION_TIME 6.176 min
AC$CHROMATOGRAPHY: SOLVENT A water with 10 mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: PRECURSOR_M/Z 409.15247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0ab9-0490000000-b44722df9f4113bd73df
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  44.3 6113 120
  67.3 874 17
  84.2 1060 21
  109.2 835 16
  112.2 874 17
  116.0 874 17
  125.1 874 17
  126.3 2625 51
  127.3 874 17
  134.2 874 17
  137.0 2089 41
  139.1 2507 49
  140.2 680 13
  142.1 5260 103
  143.0 3345 65
  148.3 2471 48
  149.1 1521 30
  156.3 874 17
  159.2 874 17
  163.0 1751 34
  165.1 11734 229
  167.0 1993 39
  170.1 14726 288
  172.2 874 17
  176.2 1665 33
  177.2 2089 41
  178.1 12802 250
  180.3 1176 23
  184.3 5786 113
  185.1 2190 43
  191.4 1751 34
  192.2 874 17
  193.0 1751 34
  195.3 1751 34
  197.1 835 16
  202.2 3531 69
  206.1 51100 999
  208.2 15083 295
  212.0 3783 74
  213.2 2771 54
  218.1 1751 34
  220.1 32349 632
  221.1 2149 42
  224.2 1176 23
  228.0 1751 34
  232.9 1751 34
  236.9 874 17
  238.1 22295 436
  239.4 1751 34
  240.3 1751 34
  248.2 7039 138
  252.0 874 17
  253.9 1751 34
  260.2 9685 189
  261.3 2849 56
  268.4 874 17
  270.1 874 17
  276.2 1585 31
  286.1 1784 35
  288.0 9725 190
  294.1 10308 202
  303.2 1176 23
  303.9 2627 51
  306.3 3510 69
  314.4 596 12
  316.2 835 16
  318.0 874 17
  334.2 3908 76
  360.1 1779 35
  377.2 1671 33
//