ACCESSION: MSBNK-MSSJ-MSJ01840
RECORD_TITLE: Amlodipine; LC-ESI-QQ; MS2; ESI; NEGATIVE; 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 407.137916
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-000i-4691000000-e78889d54d65a021b84a
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  35.2 25701 999
  89.0 874 34
  104.9 874 34
  105.9 437 17
  110.9 7844 305
  116.2 2236 87
  119.4 845 33
  120.2 1860 72
  126.2 874 34
  131.0 848 33
  132.2 874 34
  133.1 1671 65
  143.8 1311 51
  148.9 874 34
  152.1 835 32
  160.1 874 34
  162.2 2305 90
  163.2 2353 91
  164.5 530 21
  166.1 1253 49
  174.2 874 34
  175.8 874 34
  177.9 4246 165
  179.1 1195 46
  187.1 437 17
  189.7 874 34
  192.1 2468 96
  206.8 3285 128
  219.6 1091 42
  222.0 7474 291
  223.1 1749 68
  227.5 437 17
  234.1 874 34
  235.8 1805 70
  237.1 9212 358
  240.9 437 17
  243.0 874 34
  249.0 1710 66
  251.1 6770 263
  266.4 1427 55
  267.2 1025 40
  281.0 874 34
  293.6 874 34
  295.2 10403 404
  299.9 1749 68
  301.1 874 34
  313.1 1312 51
  325.2 874 34
  339.0 848 33
  360.2 437 17
  361.0 1176 46
  374.2 437 17
//