ACCESSION: MSBNK-MSSJ-MSJ01836
RECORD_TITLE: Amlodipine; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 20230328-3.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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$CHROMATOGRAPHY: RETENTION_TIME 6.176 min
AC$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$SPLASH: splash10-00kg-1920000000-000a1d2d030647b4f156
PK$NUM_PEAK: 97
PK$PEAK: m/z int. rel.int.
  42.4 3231 202
  44.3 7669 479
  55.1 874 55
  56.3 874 55
  58.3 874 55
  67.3 835 52
  69.1 874 55
  72.3 596 37
  74.4 1671 104
  80.1 874 55
  92.1 437 27
  93.9 1749 109
  95.9 874 55
  98.2 874 55
  100.3 874 55
  101.1 1749 109
  102.1 3935 246
  103.2 874 55
  111.2 437 27
  114.1 874 55
  115.2 6070 379
  116.2 874 55
  117.4 349 22
  120.3 2355 147
  122.3 869 54
  122.9 869 54
  124.2 4032 252
  127.1 1953 122
  128.1 4310 269
  130.3 1751 109
  137.0 8781 548
  138.0 3902 244
  139.2 434 27
  140.2 1745 109
  140.7 627 39
  142.2 15997 999
  143.2 5221 326
  146.1 874 55
  147.0 437 27
  148.0 3306 206
  149.1 14812 925
  152.0 932 58
  154.1 2468 154
  155.1 3190 199
  156.3 4790 299
  157.2 1632 102
  160.9 1842 115
  162.3 1751 109
  163.2 1671 104
  164.1 1176 73
  165.2 9058 566
  167.2 2471 154
  168.2 874 55
  169.7 1309 82
  170.4 398 25
  171.2 437 27
  173.0 1060 66
  175.0 1311 82
  176.2 5273 329
  177.2 2924 183
  178.1 4749 297
  179.7 768 48
  181.2 874 55
  183.2 699 44
  184.3 819 51
  185.3 874 55
  189.1 1953 122
  190.8 437 27
  192.3 2629 164
  196.1 5361 335
  197.4 869 54
  198.1 1312 82
  202.8 1751 109
  204.1 2051 128
  208.0 4982 311
  209.2 1779 111
  214.1 1176 73
  215.2 437 27
  216.2 1751 109
  220.2 3563 223
  221.3 437 27
  224.3 1361 85
  225.3 3007 188
  226.1 874 55
  230.3 2629 164
  231.9 2132 133
  232.8 1679 105
  237.5 1309 82
  238.4 1025 64
  243.2 1516 95
  246.0 835 52
  247.4 680 42
  252.2 437 27
  256.9 1751 109
  258.3 1025 64
  260.2 2921 182
  306.0 437 27
//