ACCESSION: MSBNK-BAFG-CSL2311095253
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$SPLASH: splash10-0ab9-0291000000-3d7d796fd4a7e4759924
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  44.0579 5.9 37
  84.0467 1.7 10
  115.0545 1.8 11
  126.0546 1.7 10
  137.015 6.7 42
  138.9954 3.6 22
  142.0657 14.3 90
  143.0734 7 44
  148.0399 1.6 10
  149.0154 14.9 94
  151.0313 2 12
  155.026 2.1 13
  163.0306 5.3 33
  165.0106 31.9 202
  167.0805 1.9 12
  170.0609 68.6 435
  172.0964 1.8 11
  176.0344 12.6 80
  177.0108 4.8 30
  178.0424 21.8 138
  181.0901 1.7 10
  183.0236 2.1 13
  184.0754 14.6 92
  185.0844 3.5 22
  192.0567 2.1 13
  196.077 3.2 20
  197.0829 2.5 15
  202.0873 12.7 80
  204.0578 5.4 34
  206.0377 157.2 999
  208.0608 62.4 396
  209.0825 3 19
  211.0531 3.8 24
  212.0712 7 44
  213.0793 11.5 73
  214.0432 1.6 10
  216.0585 4.7 29
  218.0367 2.1 13
  220.0531 127.2 808
  223.0959 1.8 11
  224.0713 4.5 28
  225.0767 3.4 21
  226.0881 2.4 15
  230.0804 3 19
  231.0704 3 19
  232.0532 20.2 128
  233.0606 6.3 40
  238.0637 85.2 541
  240.1031 3 19
  242.0354 2.3 14
  243.045 2.2 13
  244.0526 7.1 45
  248.0483 44.2 280
  251.0965 5.5 34
  252.0734 2.5 15
  252.1025 3.4 21
  258.0683 3.4 21
  259.075 4.3 27
  260.0481 31.8 202
  262.0633 2.3 14
  266.0596 1.9 12
  267.1146 1.9 12
  270.0325 7.7 48
  275.0993 2 12
  276.0783 4.5 28
  278.0865 5.4 34
  286.0625 11.5 73
  288.0423 15.7 99
  288.0761 3.5 22
  294.0897 34.5 219
  295.1091 3.6 22
  303.0894 11.7 74
  306.0541 10.8 68
  306.0874 3.1 19
  316.074 2.8 17
  320.0674 2.3 14
  331.0872 1.7 10
  332.0674 3 19
  334.0846 52.4 333
  360.1032 5.3 33
  377.126 7.7 48
//