ACCESSION: MSBNK-BAFG-CSL2311095249
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05fr-0980000000-4b96989c53aa29694cc1
PK$NUM_PEAK: 169
PK$PEAK: m/z int. rel.int.
  42.0426 1.1 16
  44.0577 8.8 128
  70.031 0.9 13
  72.0479 1 14
  74.0632 1.4 20
  84.0453 0.9 13
  94.0663 0.7 10
  96.0449 2.4 34
  98.0611 1.1 16
  101.0388 1.2 17
  102.0477 3.5 50
  115.0538 6.8 99
  116.062 2.2 32
  120.0452 1.2 17
  122.059 1.4 20
  124.039 2.3 33
  125.0143 1.9 27
  126.0542 1.2 17
  127.0533 1.1 16
  128.0485 1.7 24
  128.0607 1.8 26
  128.0814 0.7 10
  129.0692 0.7 10
  130.077 0.7 10
  137.0153 22 320
  138.0545 1 14
  138.9941 3.8 55
  139.0526 0.8 11
  140.0263 2 29
  140.0484 2.5 36
  141.0688 1 14
  142.0441 0.7 10
  142.065 33.7 490
  143.0727 15.6 227
  148.0392 6.6 96
  149.0153 37.7 549
  151.0294 4.6 66
  152.0628 1 14
  153.0685 1.3 18
  154.0771 1.1 16
  155.0254 4.2 61
  156.0457 1.3 18
  156.0799 3.3 48
  157.0513 1.2 17
  157.0875 2.7 39
  163.0304 8.2 119
  164.0276 2.5 36
  165.0103 52.9 770
  165.0406 1.7 24
  166.0832 0.9 13
  167.0755 1.7 24
  168.0555 0.8 11
  168.0817 1.9 27
  169.09 2.4 34
  170.06 66.7 971
  171.0436 1.4 20
  171.0672 1.8 26
  172.0975 1.1 16
  175.0294 2.7 39
  176.0338 24.4 355
  177.01 7.8 113
  177.0344 1.2 17
  178.042 29.5 429
  179.0729 1.2 17
  180.0623 1.9 27
  180.0797 4.4 64
  181.0648 1.5 21
  181.0888 6.2 90
  183.0222 1.9 27
  183.0677 1 14
  184.0756 17.2 250
  185.0829 5.9 85
  187.0309 1.3 18
  189.0106 1.8 26
  189.0462 1.3 18
  190.0413 2.1 30
  191.0268 1.8 26
  192.0197 1.7 24
  192.0579 4.3 62
  194.0939 1 14
  195.067 1.4 20
  195.1034 1.3 18
  196.0756 7.1 103
  196.1107 0.9 13
  197.0835 7.6 110
  198.0589 0.9 13
  198.0911 2.4 34
  201.033 0.7 10
  202.0416 2.1 30
  202.0863 5.1 74
  203.0493 2.2 32
  204.0186 1.5 21
  204.0571 9.5 138
  206.0365 68.5 997
  207.069 1.2 17
  208.0607 47.8 696
  209.0826 6.3 91
  210.0922 0.8 11
  211.0556 2 29
  212.0705 3.5 50
  213.0773 5.9 85
  214.0414 3.5 50
  214.0849 0.8 11
  215.0248 1.2 17
  215.0487 2 29
  216.0584 4.5 65
  217.0633 1.5 21
  218.0362 3 43
  218.0732 0.8 11
  219.0212 1 14
  219.0702 0.9 13
  220.0522 68.6 999
  222.0923 1 14
  223.0815 0.8 11
  223.0978 2 29
  224.0702 9.1 132
  224.1029 1.4 20
  225.0782 6.2 90
  226.0861 2.8 40
  229.0287 0.8 11
  230.0381 1.6 23
  230.0759 2.4 34
  231.0445 2.1 30
  231.0698 3.9 56
  232.0516 25.5 371
  232.0861 1 14
  233.059 7.9 115
  234.0674 1.4 20
  236.0667 1.8 26
  238.063 15.2 221
  239.0886 1 14
  240.1015 4.3 62
  242.0366 4 58
  243.0418 2.8 40
  244.0522 7.1 103
  246.0315 1 14
  246.067 1 14
  248.0465 15.2 221
  250.088 1.4 20
  251.0951 5 72
  252.068 2.2 32
  252.102 4.1 59
  256.0106 0.9 13
  256.0512 0.9 13
  256.0945 0.9 13
  258.0309 1.2 17
  258.0673 2.5 36
  259.0731 3.4 49
  260.0472 28.2 410
  260.0955 0.7 10
  261.0585 2.4 34
  261.0772 0.9 13
  262.0675 1.1 16
  267.1128 1.4 20
  270.0312 6.5 94
  271.0361 1.8 26
  274.0641 0.8 11
  275.0919 1.2 17
  276.0787 2.6 37
  278.0802 3.5 50
  286.0614 4.5 65
  288.041 8.1 117
  288.0753 1.2 17
  294.0901 2.6 37
  303.092 1.6 23
  306.0521 8.3 120
  332.0688 2.5 36
  334.0837 10.6 154
  360.1009 1 14
//