ACCESSION: MSBNK-BAFG-CSL2311095245
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0ufr-1900000000-24463754589c73197c48
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
  42.044 2.7 108
  44.0583 6.3 252
  51.0268 1.1 44
  65.0426 4.5 180
  67.0204 1 40
  72.048 1 40
  74.018 3.7 148
  75.026 14.9 597
  76.034 1.1 44
  77.0411 7.3 292
  78.0479 1 40
  80.0513 0.6 24
  87.0238 0.6 24
  88.0328 3.5 140
  89.0405 4.5 180
  90.0463 0.4 16
  91.0569 1 40
  92.0507 2.4 96
  93.0562 0.5 20
  99.0009 1.6 64
  99.0227 0.7 28
  100.0335 0.6 24
  101.0391 13.7 549
  102.0475 12.7 509
  103.0537 0.7 28
  104.0478 0.5 20
  111.0003 2.7 108
  113.0389 5.6 224
  114.0465 14.7 589
  115.0544 24.9 999
  116.0498 1.4 56
  116.0614 2.6 104
  120.0441 1.8 72
  123.0004 1.1 44
  125.0145 2 80
  125.0384 1.3 52
  126.0467 5.5 220
  127.0542 13.5 541
  128.0621 11 441
  129.045 1.3 52
  129.0697 1 40
  130.0635 0.5 20
  136.0411 1 40
  137.0153 1 40
  137.0384 1.4 56
  138.0455 2.3 92
  138.9953 0.7 28
  139.0544 14.8 593
  140.0494 8.1 324
  141.07 5.7 228
  142.0647 0.8 32
  143.0728 2.4 96
  148.0389 1 40
  149.0153 9.7 389
  150.0455 4 160
  151.0539 11.8 473
  152.0619 23.7 950
  153.069 7.1 284
  154.0644 4.8 192
  155.0502 0.9 36
  156.0549 0.5 20
  156.0834 0.7 28
  161.0158 0.4 16
  162.0201 0.7 28
  163.0546 1.1 44
  164.0494 1.2 48
  164.0617 0.7 28
  165.0698 2.4 96
  166.0644 5.3 212
  167.0729 9.3 373
  168.0556 0.8 32
  168.0808 3.5 140
  169.0667 0.5 20
  169.0907 0.5 20
  173.0147 1 40
  175.0354 0.7 28
  177.0568 1.2 48
  178.0656 4.1 164
  178.0821 0.9 36
  179.0732 2.7 108
  180.0805 7.5 300
  181.0683 0.5 20
  181.0893 1 40
  182.0619 0.6 24
  186.0225 0.5 20
  188.0247 0.5 20
  190.0638 0.9 36
  194.0604 0.4 16
  194.0976 0.6 24
  195.0673 0.6 24
  196.075 1.9 76
  199.0384 0.6 24
//