ACCESSION: MSBNK-MSSJ-MSJ01841
RECORD_TITLE: Amlodipine; 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 20230328-3.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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.176 min
AC$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$SPLASH: splash10-000i-5950000000-c239321081d465f76dbb
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.1 19238 999
  78.2 874 45
  102.6 437 23
  117.1 1751 91
  118.1 3631 189
  119.0 2441 127
  120.0 1305 68
  131.2 1176 61
  132.0 1669 87
  132.8 1555 81
  134.1 1671 87
  144.2 874 45
  148.9 1312 68
  160.1 437 23
  162.0 1365 71
  163.2 2138 111
  163.9 1195 62
  165.0 1176 61
  178.2 3485 181
  180.9 874 45
  192.1 3327 173
  194.2 874 45
  207.0 2650 138
  208.0 1025 53
  215.2 874 45
  219.6 785 41
  221.7 1607 83
  225.7 437 23
  226.8 796 41
  228.1 437 23
  235.0 1272 66
  236.0 1311 68
  237.0 2203 114
  242.0 848 44
  243.0 874 45
  250.9 874 45
  257.1 874 45
  265.1 437 23
  265.8 874 45
  295.1 2468 128
  300.0 1671 87
//