ACCESSION: MSBNK-BAFG-CSL2311095246
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0uxr-1900000000-7f3d33f96d4fd6b07bb4
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  42.0418 2.1 83
  44.0572 6.4 255
  65.043 3.7 147
  67.0215 0.8 31
  70.033 0.4 15
  72.0484 1.1 43
  74.0171 1.6 63
  74.0635 0.4 15
  75.0258 9.2 367
  75.0531 0.5 19
  77.0407 5.5 219
  78.0368 0.4 15
  78.0474 0.5 19
  80.0528 1 39
  88.0335 1.2 47
  89.0387 2.7 107
  90.0456 0.7 27
  91.0422 0.5 19
  91.0547 1.2 47
  92.0508 4.1 163
  93.0339 0.4 15
  93.0584 0.7 27
  94.0648 0.9 35
  99.0001 1 39
  99.0229 0.6 23
  101.0389 17.4 695
  101.0649 0.5 19
  102.0466 19.8 791
  102.0701 0.4 15
  103.0529 0.8 31
  104.0506 0.7 27
  110.9995 3.2 127
  113.0372 3 119
  114.0456 11.5 459
  115.054 25 999
  116.0488 1.1 43
  116.0619 5.6 223
  117.0556 0.6 23
  120.0433 5.9 235
  122.058 0.7 27
  122.9996 0.5 19
  125.0147 2.3 91
  125.0375 0.5 19
  126.0455 4.9 195
  127.0539 9.3 371
  128.0606 17.3 691
  129.0436 3.1 123
  129.0574 0.4 15
  129.0687 1.7 67
  130.0658 0.7 27
  130.0766 0.5 19
  136.0396 1.5 59
  137.015 5.9 235
  137.0358 0.6 23
  138.011 0.5 19
  138.0453 1.5 59
  138.9947 1.5 59
  139.0536 9.6 383
  140.0265 0.7 27
  140.0525 7.7 307
  141.069 6.8 271
  142.0427 0.9 35
  142.0646 5.3 211
  143.047 0.5 19
  143.0719 7.8 311
  148.038 3.4 135
  149.0145 24.6 983
  150.0498 2.1 83
  151.0235 0.7 27
  151.0539 9 359
  152.0614 21.1 843
  153.0684 8 319
  154.0635 7.9 315
  155.0285 0.6 23
  155.0479 1.2 47
  155.0703 0.9 35
  156.0492 1.1 43
  156.08 1.5 59
  161.015 1.2 47
  162.022 0.9 35
  163.0534 0.5 19
  164.0264 0.9 35
  164.059 0.9 35
  165.0087 0.6 23
  165.0692 1.7 67
  166.0643 6 239
  167.0724 11.5 459
  168.0566 0.9 35
  168.0793 5.5 219
  168.1204 0.6 23
  169.0643 0.8 31
  169.0863 0.9 35
  170.0607 0.7 27
  170.0959 0.4 15
  173.0117 1.6 63
  174.0112 0.5 19
  175.0286 1.3 51
  176.0351 1.4 55
  177.0332 0.5 19
  177.059 1.2 47
  178.0451 0.5 19
  178.0649 6.1 243
  179.0712 3.7 147
  180.0589 0.7 27
  180.0798 11.4 455
  181.0624 1.2 47
  181.0858 2.8 111
  182.0584 1.4 55
  182.0902 0.7 27
  183.0645 0.8 31
  184.0755 0.5 19
  187.0314 0.6 23
  188.0249 0.6 23
  189.011 0.6 23
  190.0405 0.4 15
  190.0688 0.7 27
  193.0845 0.7 27
  194.061 1.4 55
  194.0945 0.8 31
  195.0677 1.3 51
  195.0946 0.8 31
  196.0744 6.6 263
  197.0817 0.8 31
  198.0911 0.5 19
  201.0321 0.4 15
  202.0396 1.4 55
  203.0483 1 39
  204.0544 1.4 55
  206.058 0.6 23
  208.0745 1.1 43
  209.0834 0.5 19
  214.0394 1.6 63
  215.0246 0.6 23
  224.0711 1.8 71
  225.0746 0.7 27
  229.0454 0.4 15
  230.0353 0.7 27
  232.0528 1 39
//