ACCESSION: MSBNK-BAFG-CSL2311095242
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0uxs-0900000000-5f08a72196fd19930bbb
PK$NUM_PEAK: 152
PK$PEAK: m/z int. rel.int.
  42.0431 2.6 70
  44.0578 5.5 149
  65.0431 2.3 62
  67.0219 1.3 35
  70.0335 0.4 10
  72.0516 1 27
  74.0213 1.1 29
  74.0627 0.8 21
  75.0264 5.8 157
  77.0416 5.4 146
  78.0457 0.5 13
  80.0524 0.6 16
  88.034 0.6 16
  89.0406 2.2 59
  91.0535 0.9 24
  92.0516 4.6 125
  93.0364 0.5 13
  93.0571 0.6 16
  93.0679 0.6 16
  94.0662 1.1 29
  96.0465 0.6 16
  99.0014 0.7 19
  100.0385 0.5 13
  101.0399 17.6 479
  101.0652 0.7 19
  102.0473 23.7 645
  103.0546 0.5 13
  104.051 0.8 21
  105.0329 0.6 16
  108.0472 0.5 13
  111.0001 2.8 76
  113.0382 1.8 48
  114.0463 6.7 182
  115.0546 26.1 710
  116.0487 1.4 38
  116.062 4.1 111
  117.0571 0.5 13
  120.0447 6.5 176
  122.0608 1 27
  122.0741 0.6 16
  125.0152 2.8 76
  125.0392 1 27
  126.0452 3.2 87
  127.0546 9.6 261
  128.0618 18.6 506
  129.0435 3.8 103
  129.057 1.1 29
  129.0688 1.7 46
  130.0773 1.1 29
  132.043 0.5 13
  136.0404 1.2 32
  137.0157 14.9 405
  138.0115 0.7 19
  138.0486 1.3 35
  138.9952 3.2 87
  139.0551 7.1 193
  140.0292 1.8 48
  140.0505 6.3 171
  141.0693 7.3 198
  142.0434 1.9 51
  142.0649 9.8 266
  143.0734 12.5 340
  144.0602 0.6 16
  148.0392 7.9 215
  149.0162 36.7 999
  149.0605 0.5 13
  150.0508 1.5 40
  151.0555 6.1 166
  152.0621 16.7 454
  153.0703 9.4 255
  154.066 8.3 225
  155.0259 1 27
  155.0501 1 27
  155.0705 0.5 13
  156.0454 0.9 24
  156.0821 3.1 84
  157.0516 0.6 16
  157.088 0.9 24
  161.0167 1.4 38
  162.0232 1.3 35
  163.0297 0.8 21
  163.0541 0.5 13
  164.0278 1.6 43
  164.0601 0.9 24
  165.0098 2 54
  165.0695 1.4 38
  166.0654 5.1 138
  167.0733 11.1 302
  168.0581 1.1 29
  168.0817 8.5 231
  169.0656 0.9 24
  169.0886 1.8 48
  170.0593 1.5 40
  173.0153 2.3 62
  175.0321 1.4 38
  176.0341 2.5 68
  177.0326 0.8 21
  177.0566 1.3 35
  178.0431 2.6 70
  178.0663 5.7 155
  179.0732 4.4 119
  180.0583 0.9 24
  180.0804 14.5 394
  181.0646 2 54
  181.0889 3.2 87
  182.0607 1.9 51
  183.0688 1.2 32
  184.0773 0.8 21
  186.0243 0.4 10
  187.0324 0.7 19
  188.028 0.6 16
  189.0106 1 27
  190.0441 1 27
  192.0814 0.4 10
  193.0542 0.4 10
  193.0905 0.9 24
  194.0596 1.6 43
  194.0963 0.9 24
  195.068 2.6 70
  195.0927 0.4 10
  195.104 0.6 16
  196.0771 7.9 215
  197.0833 2.2 59
  198.0958 1.4 38
  201.0337 0.9 24
  202.0422 1.5 40
  203.0507 0.9 24
  204.058 3 81
  206.0609 1.6 43
  207.0655 0.5 13
  207.0796 0.4 10
  208.0746 1.7 46
  209.0842 1.3 35
  210.0912 0.6 16
  212.0701 0.7 19
  214.0421 2 54
  215.0266 0.7 19
  215.0509 0.6 16
  216.0229 0.5 13
  217.0344 0.5 13
  220.0819 0.5 13
  222.0868 0.8 21
  224.0698 1.9 51
  225.0788 2.1 57
  230.0367 2 54
  231.063 0.8 21
  232.0529 2.3 62
  239.0966 0.6 16
  242.0382 0.4 10
  244.0538 0.5 13
  256.0188 0.7 19
  260.0479 0.6 16
//