ACCESSION: MSBNK-BAFG-CSL2311095247
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-062m-0940000000-554b706b982e1c5b300d
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
  44.0578 6 128
  65.0415 0.7 15
  67.0229 0.7 15
  72.0471 1 21
  74.0645 0.8 17
  75.0258 1.2 25
  77.042 0.6 12
  80.053 0.5 10
  84.0468 0.6 12
  89.0425 0.5 10
  91.0564 0.6 12
  92.0514 1 21
  93.0601 0.6 12
  94.067 1.2 25
  96.0456 1.9 40
  98.0617 0.8 17
  100.0388 0.5 10
  101.0389 3 64
  101.0521 0.6 12
  102.047 9.1 195
  105.0342 0.5 10
  110.9988 0.7 15
  114.0462 0.7 15
  115.0546 12.1 259
  116.0612 3.7 79
  120.0437 2.6 55
  122.0592 2.4 51
  124.0395 1.6 34
  125.0147 2.8 60
  126.0529 1.2 25
  127.0532 3.1 66
  128.0582 10.8 232
  129.0439 0.6 12
  129.0681 1.5 32
  130.0762 0.5 10
  137.0154 35.8 769
  138.0134 0.8 17
  138.9941 4.1 88
  139.0543 1.4 30
  140.0254 1.9 40
  140.0486 2.4 51
  140.0617 1.4 30
  141.0121 0.5 10
  141.0695 1.8 38
  142.0435 1.5 32
  142.0651 36.5 784
  143.0492 0.5 10
  143.0726 17.7 380
  148.0394 12.4 266
  149.0154 46.5 999
  149.0449 0.5 10
  150.0545 0.6 12
  151.0304 3.1 66
  151.0583 1.4 30
  152.0617 3.1 66
  153.07 2 42
  154.0661 1.7 36
  154.0771 1.6 34
  154.0899 0.6 12
  155.0251 3.5 75
  155.0729 1.5 32
  156.044 1 21
  156.0799 4.7 100
  157.0527 1.4 30
  157.088 3.6 77
  161.0145 0.7 15
  162.0211 0.7 15
  163.0306 6.8 146
  164.0258 3.6 77
  165.0102 35.8 769
  165.0669 0.7 15
  166.0637 0.8 17
  166.078 0.6 12
  167.0714 4.1 88
  168.058 1.7 36
  168.0802 4 85
  169.0644 0.7 15
  169.0876 2.6 55
  169.1048 0.8 17
  170.0595 32.4 696
  170.0974 0.7 15
  171.0445 1.8 38
  171.069 1.1 23
  173.0153 1 21
  174.0379 0.5 10
  175.0309 3.1 66
  176.034 21.8 468
  177.0095 4.8 103
  177.0326 1.5 32
  178.0149 0.5 10
  178.0413 21.7 466
  179.0728 2.4 51
  180.0797 10.6 227
  181.0638 2.1 45
  181.0879 6.2 133
  182.0607 1.8 38
  182.0959 0.8 17
  183.0224 0.8 17
  183.0641 0.6 12
  183.0749 0.9 19
  184.0509 0.7 15
  184.0757 7.5 161
  185.084 6.4 137
  187.031 1.4 30
  188.0243 0.9 19
  189.0094 2 42
  189.0457 1.6 34
  190.0417 2.4 51
  191.0257 1.3 27
  191.0748 0.7 15
  192.0202 1.2 25
  192.0569 3.1 66
  194.0604 0.6 12
  194.0944 2 42
  195.0676 1.7 36
  195.1027 2 42
  196.0758 9.6 206
  197.0824 7.5 161
  198.0894 2.2 47
  199.0309 0.9 19
  201.0079 0.5 10
  201.0346 1.1 23
  202.043 2 42
  202.0844 1.7 36
  203.0225 0.7 15
  203.048 1.9 40
  204.0563 10.8 232
  205.0623 1.2 25
  206.0363 18.8 403
  206.0744 1.1 23
  207.0675 1.7 36
  208.0604 23.2 498
  209.0821 5.1 109
  210.0596 0.6 12
  210.0925 0.7 15
  211.0598 0.6 12
  212.0712 1.9 40
  213.0782 1.5 32
  214.0411 5.6 120
  214.0865 0.7 15
  215.0239 1.4 30
  215.0454 0.9 19
  216.0575 3 64
  217.0327 0.9 19
  217.0625 0.6 12
  218.0369 2.2 47
  218.0723 1.2 25
  220.0522 19 408
  222.059 0.8 17
  222.0913 1.4 30
  223.0615 0.5 10
  223.0937 1.8 38
  224.0699 9.8 210
  224.104 0.5 10
  225.0772 7 150
  226.0852 1.8 38
  230.0343 2 42
  230.0742 1.1 23
  231.0434 1.7 36
  231.0676 3.3 70
  232.0517 17.2 369
  233.0586 4.3 92
  234.0663 0.8 17
  236.0679 1.4 30
  238.0637 1 21
  238.0835 0.6 12
  239.0904 1.2 25
  240.1002 2.9 62
  242.0351 3.8 81
  242.0754 0.6 12
  243.0428 3 64
  244.0523 3.4 73
  246.0299 0.6 12
  246.0691 0.6 12
  248.0456 4 85
  250.0564 0.6 12
  251.0913 1.2 25
  252.0616 1 21
  252.1016 2 42
  256.0128 1.1 23
  258.0331 0.6 12
  258.0646 1.3 27
  259.039 0.5 10
  259.0737 1.5 32
  260.0461 12.5 268
  260.0864 0.7 15
  261.0564 1.2 25
  262.0587 0.5 10
  267.1121 0.5 10
  270.0302 4.3 92
  274.0626 1 21
  278.082 1.4 30
  286.0621 1.1 23
  288.0407 1.6 34
  306.053 1.8 38
  334.0859 1 21
//