ACCESSION: MSBNK-BAFG-CSL2311095254
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0ug0-4900000000-1814e3cabaee154a850d
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  42.047 0.6 35
  44.0575 5 292
  65.0414 2.5 146
  67.0211 0.7 40
  72.9863 0.8 46
  73.0114 0.6 35
  74.0188 6.6 385
  75.0261 15.4 899
  76.0339 3.2 186
  77.0413 8.2 479
  78.0352 0.5 29
  78.05 1.6 93
  80.0509 0.6 35
  85.0097 0.5 29
  86.0171 0.9 52
  87.0241 2.2 128
  88.0331 3.5 204
  89.0404 6.9 403
  90.0473 0.5 29
  91.0544 0.6 35
  92.051 0.6 35
  94.0658 0.5 29
  98.0141 0.8 46
  98.9996 1.2 70
  99.0231 1.5 87
  100.0324 0.4 23
  101.0399 4.5 262
  101.0587 0.5 29
  102.0474 7.5 438
  103.0563 0.4 23
  110.9996 1 58
  113.0385 6.6 385
  114.0464 6 350
  115.0542 16.4 958
  116.0622 0.7 40
  117.0595 0.4 23
  122.9998 0.6 35
  125.0393 1.5 87
  126.0474 5.7 333
  127.0535 8.7 508
  128.0618 5.4 315
  137.0393 1.4 81
  138.0449 1.2 70
  138.9932 0.4 23
  139.0539 13.9 812
  140.0508 3.9 227
  141.0699 1.1 64
  143.0722 0.4 23
  149.0157 1.4 81
  149.0358 0.9 52
  150.046 5.6 327
  151.0546 10.2 595
  152.0616 17.1 999
  153.067 1.5 87
  154.0652 2.3 134
  163.0569 1.1 64
  164.0484 0.7 40
  164.0608 0.5 29
  165.0674 0.5 29
  166.0652 3.5 204
  167.0735 3 175
  168.0626 0.4 23
  168.0822 0.7 40
  177.0574 1.5 87
  178.0636 2.6 151
  179.0739 0.6 35
  180.0793 1.1 64
//