ACCESSION: MSBNK-BAFG-CSL2311095250
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fb9-3900000000-717aeb7d06bb1f1c02e5
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  42.0439 2.5 111
  44.0585 3.5 156
  65.0418 3.7 165
  67.0202 0.7 31
  72.9874 1 44
  73.0093 0.7 31
  74.018 5 223
  75.026 16 716
  75.0639 0.6 26
  76.0337 2.1 94
  77.0413 7.9 353
  78.0488 1.4 62
  80.0511 0.6 26
  85.0093 0.6 26
  86.0167 1 44
  87.0242 1.5 67
  88.0328 3.5 156
  89.0406 6.2 277
  90.0488 0.7 31
  91.0445 0.5 22
  91.0543 0.4 17
  92.0507 1.1 49
  93.0608 0.5 22
  98.0154 1 44
  99.0004 1.6 71
  99.0244 1 44
  100.0322 0.6 26
  101.0386 5.8 259
  102.0467 8.4 376
  103.053 0.4 17
  104.0506 0.5 22
  111.0007 2.1 94
  113.0397 5.9 264
  114.0473 7.3 327
  115.055 19.3 864
  116.0486 0.6 26
  116.0618 0.5 22
  117.056 0.5 22
  122.9995 0.9 40
  125.017 0.7 31
  125.0385 1.7 76
  126.0465 7.5 335
  127.0541 9.8 439
  128.048 1.1 49
  128.0616 6.7 300
  129.0433 0.5 22
  136.0379 0.6 26
  137.0399 1.5 67
  138.0465 1.7 76
  138.9929 0.4 17
  139.0549 15.4 689
  140.0505 5.8 259
  141.0715 1.8 80
  142.0671 0.5 22
  149.0157 3.5 156
  149.0384 0.5 22
  150.046 5.1 228
  151.054 9.4 421
  152.0626 22.3 999
  153.0686 3.1 138
  154.0653 1.9 85
  156.0848 0.5 22
  163.054 1.2 53
  164.0485 0.6 26
  164.0632 0.5 22
  165.0693 1.2 53
  166.0655 3.6 161
  167.0741 4.8 215
  168.0817 0.8 35
  169.0612 0.5 22
  173.0152 0.5 22
  175.0519 0.4 17
  176.049 0.6 26
  177.0577 1.9 85
  178.0662 3 134
  178.0912 0.4 17
  179.0734 0.7 31
  180.0818 2.3 103
  191.0788 0.5 22
  196.0775 0.5 22
//