ACCESSION: MSBNK-BAFG-CSL2311095243
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0f6w-0910000000-1ee60bb60baca2eba1dd
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
  42.044 2.3 44
  44.057 6.4 124
  65.0412 1.6 31
  67.023 0.9 17
  70.0326 0.6 11
  72.0493 1.5 29
  74.0178 0.6 11
  74.0625 1 19
  75.0261 2.9 56
  77.0405 2.7 52
  80.0518 0.7 13
  89.0397 1 19
  91.0545 0.6 11
  92.05 3.1 60
  93.0371 0.8 15
  93.0579 0.9 17
  94.0668 0.9 17
  96.045 1.1 21
  99.0009 1 19
  101.0391 15.6 302
  102.0464 18.8 364
  103.0534 0.6 11
  104.0481 0.7 13
  105.0353 0.6 11
  108.0438 0.7 13
  110.9997 3.3 64
  113.0152 0.7 13
  113.0389 0.9 17
  114.0458 6.3 122
  115.0538 26.4 512
  116.0616 8.7 168
  120.0446 7.3 141
  122.0595 1.4 27
  124.0383 0.6 11
  125.0148 4.1 79
  126.0456 2.4 46
  127.0538 9 174
  128.0611 18.4 356
  129.0498 5.2 100
  129.0694 1.6 31
  130.0754 1.5 29
  136.0417 1 19
  137.0152 27.6 535
  138.0511 0.7 13
  138.9947 3.8 73
  139.0536 4.7 91
  140.0256 1.7 32
  140.0517 7.1 137
  141.0691 5.5 106
  142.0422 2.6 50
  142.065 18.2 353
  143.0519 0.5 9
  143.0727 19.1 370
  144.0571 0.7 13
  148.0387 12.8 248
  149.0154 51.5 999
  150.051 1 19
  151.0298 0.7 13
  151.0554 4.4 85
  152.0623 12.7 246
  153.0691 6.8 131
  154.0648 8.8 170
  155.0267 1.6 31
  155.0516 0.8 15
  155.0718 1.3 25
  156.0462 1.5 29
  156.0799 3.4 65
  157.0562 0.9 17
  157.0873 1.2 23
  161.0148 1.4 27
  162.0227 0.8 15
  163.0299 2 38
  163.0536 0.5 9
  164.025 2.9 56
  164.064 1.6 31
  165.0093 6.9 133
  165.0698 1.7 32
  166.0643 4.6 89
  167.0721 10.7 207
  168.0563 1.7 32
  168.0807 8.4 162
  168.1053 0.5 9
  169.068 1.2 23
  169.0873 2.6 50
  170.0585 4.2 81
  170.0964 0.9 17
  173.0141 2.9 56
  175.0297 2.7 52
  176.034 7.7 149
  177.0114 0.5 9
  177.0349 0.9 17
  177.0565 0.9 17
  178.0422 5.4 104
  178.0639 5.8 112
  179.0721 5 96
  180.0799 17.9 347
  181.0653 3.2 62
  181.0873 5.1 98
  182.0593 2.4 46
  182.0974 0.9 17
  183.0694 1.2 23
  184.0748 2.1 40
  185.0831 1.1 21
  187.0302 2.3 44
  188.0257 1.2 23
  189.0098 1.3 25
  189.0473 0.8 15
  190.04 1.5 29
  190.0647 0.8 15
  191.0245 0.9 17
  192.0581 0.5 9
  193.0864 0.6 11
  194.0602 1.6 31
  194.0935 1.4 27
  195.067 2.6 50
  196.0747 13.2 256
  197.0828 2.9 56
  198.092 1 19
  201.0105 0.6 11
  201.0311 1 19
  202.0217 0.5 9
  202.0408 2.5 48
  203.047 1.5 29
  204.0561 6.3 122
  205.0816 0.6 11
  206.0584 1 19
  207.0685 1.5 29
  208.0687 4.1 79
  209.0831 2.7 52
  211.0649 0.5 9
  212.0686 2.1 40
  213.0355 0.5 9
  214.0418 4.7 91
  215.0284 1 19
  215.0499 0.7 13
  216.057 0.8 15
  217.0319 0.6 11
  217.0658 0.6 11
  218.0362 1 19
  220.0532 0.6 11
  222.0883 0.9 17
  223.085 1.2 23
  224.0701 4.6 89
  225.079 3 58
  226.0857 0.6 11
  229.0241 0.8 15
  230.0337 2.2 42
  231.0387 0.6 11
  231.0667 1 19
  232.052 6 116
  236.0677 1 19
  239.0928 1 19
  242.0389 1.1 21
  244.0507 1.3 25
  258.0324 0.5 9
  260.0479 2.1 40
  270.0303 0.6 11
//