ACCESSION: MSBNK-BAFG-CSL2311095257
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Amlodipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₀H₂₅ClN₂O₅
CH$EXACT_MASS: 408.1452
CH$SMILES: CCOC(=O)C1=C(COCCN)NC(=C(C1c2ccccc2Cl)C(=O)OC)C
CH$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: INCHIKEY HTIQEAQVCYTUBX-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 409.1525
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0abi-0491000000-ab4780594d9aca3669ef
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  44.0582 3.4 40
  84.0461 1.4 16
  96.0466 1.2 14
  102.0466 1.5 17
  115.0546 2.3 27
  116.0616 1.3 15
  124.0401 1 11
  126.0549 0.9 10
  127.0545 0.9 10
  128.05 1.5 17
  128.0618 1.4 16
  137.0158 10.3 123
  138.9952 2.2 26
  140.0268 0.9 10
  140.0484 0.9 10
  142.0657 14.1 169
  143.0736 7 83
  148.0401 2.8 33
  149.0156 16.7 200
  151.0306 2.4 28
  153.0695 0.9 10
  155.0251 1.7 20
  156.081 1.4 16
  157.0879 1.4 16
  163.031 4.8 57
  164.0291 1.2 14
  164.077 0.9 10
  165.0108 24.9 298
  165.0388 1 11
  167.0793 2.3 27
  169.0869 0.9 10
  170.0606 38.6 462
  171.0471 1 11
  172.0956 1.9 22
  176.0346 10.8 129
  177.0107 3.4 40
  178.042 14.9 178
  180.0638 1 11
  180.0804 2.4 28
  181.091 2.2 26
  182.0697 1.3 15
  183.0205 1.6 19
  184.0756 9.6 115
  185.0842 3.5 41
  191.0251 1 11
  192.0572 2.1 25
  195.0997 1.1 13
  196.0759 3.2 38
  197.0837 3.3 39
  198.0923 1 11
  202.0864 6.8 81
  204.0206 0.9 10
  204.0578 3.9 46
  206.0374 79.7 955
  208.0606 36.4 436
  209.085 3 35
  211.0514 1.2 14
  212.0694 4.5 53
  213.0789 7 83
  214.0434 2 23
  215.0491 0.9 10
  216.058 2.5 29
  218.0383 1.6 19
  220.0532 60.7 727
  220.0882 0.8 9
  223.0959 1.1 13
  224.0725 3.9 46
  225.0806 3.7 44
  226.0889 1.9 22
  230.0347 1.2 14
  230.0786 2.4 28
  231.0696 2 23
  232.0523 10.9 130
  233.0603 4.2 50
  234.0689 0.9 10
  238.0637 83.3 999
  239.0917 0.9 10
  240.1021 2.4 28
  242.0362 2 23
  243.0456 1.1 13
  244.0527 4.2 50
  248.0474 23.6 283
  251.0945 3.6 43
  252.0625 1 11
  252.1009 3.1 37
  258.0352 1.1 13
  258.0695 1.8 21
  259.0734 2.2 26
  260.0476 18.2 218
  260.0875 0.9 10
  261.0598 1 11
  261.0782 0.9 10
  262.0642 1.2 14
  266.0552 0.9 10
  267.1139 1.3 15
  270.0329 5.9 70
  271.0394 0.9 10
  274.0627 1.1 13
  275.0942 1 11
  276.0785 2 23
  278.0843 3.5 41
  286.0623 5.8 69
  288.0424 8.2 98
  288.0796 1.3 15
  294.0895 46.2 554
  295.1073 2.8 33
  303.0884 7.6 91
  306.0534 5.3 63
  306.0911 1.2 14
  316.0734 2.4 28
  320.0696 4.4 52
  331.0861 1.6 19
  332.0697 1.9 22
  334.0847 25.7 308
  346.0842 1.7 20
  360.0992 8.6 103
  377.1276 21.3 255
  392.1273 3.1 37
//