ACCESSION: MSBNK-MSSJ-MSJ01835
RECORD_TITLE: Amlodipine; LC-ESI-QQ; MS2; ESI; POSITIVE; 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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 409.15247
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00xu-1960000000-d91aa2882b2b1557c849
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  18.7 437 24
  42.1 2373 129
  44.4 14154 768
  55.3 874 47
  56.3 1751 95
  59.3 874 47
  72.3 1748 95
  84.2 874 47
  92.3 437 24
  98.1 437 24
  102.2 874 47
  115.2 3190 173
  116.2 874 47
  120.2 699 38
  124.1 874 47
  125.4 437 24
  128.1 3510 191
  129.3 1389 75
  130.2 437 24
  132.1 1253 68
  133.2 874 47
  137.1 13383 726
  138.2 1074 58
  139.1 1311 71
  140.1 1749 95
  142.1 13635 740
  143.2 5287 287
  144.2 874 47
  147.4 1671 91
  148.1 874 47
  149.1 10344 562
  151.1 1671 91
  154.1 2629 143
  155.1 1671 91
  156.0 1751 95
  157.1 1291 70
  161.2 874 47
  162.0 437 24
  163.1 1768 96
  165.1 18403 999
  167.1 1993 108
  168.2 2629 143
  169.0 874 47
  170.2 18232 990
  173.3 874 47
  176.2 6230 338
  177.1 5663 307
  178.1 3811 207
  180.0 874 47
  183.3 785 43
  184.2 785 43
  185.1 835 45
  187.1 437 24
  192.2 874 47
  193.1 437 24
  196.3 874 47
  202.3 3144 171
  203.1 2355 128
  204.1 3951 214
  206.0 11126 604
  206.9 801 43
  208.1 3926 213
  212.4 2713 147
  213.2 2766 150
  214.0 2147 117
  216.0 1312 71
  217.5 437 24
  218.9 871 47
  220.2 16964 921
  223.4 1312 71
  224.2 1311 71
  225.1 3638 197
  226.3 874 47
  231.0 1653 90
  232.1 8464 459
  233.2 2928 159
  237.0 1749 95
  237.8 1594 87
  243.8 437 24
  248.0 3337 181
  251.1 874 47
  255.9 437 24
  256.8 1751 95
  259.9 2770 150
  269.7 1312 71
  275.3 1312 71
  276.1 1751 95
  284.2 874 47
  286.1 1594 87
  288.2 2629 143
  293.5 835 45
  302.7 437 24
  306.1 1751 95
  334.0 1751 95
//