ACCESSION: MSBNK-BAFG-CSL2311095255
RECORD_TITLE: Amlodipine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0ufr-2900000000-5c5c72ac64671f48ca6c
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  42.0431 2.1 84
  51.0275 2 80
  65.0416 3.3 132
  67.0207 0.6 24
  72.99 1 40
  73.0211 0.4 16
  74.0191 4.3 173
  75.0265 17.2 692
  76.0338 1.8 72
  77.0423 7.9 318
  78.0484 0.7 28
  78.0582 0.4 16
  85.0129 0.5 20
  86.0187 0.6 24
  87.0263 1.4 56
  88.0316 4.1 165
  89.0403 6.5 261
  90.0484 0.9 36
  91.0425 0.5 20
  91.0546 1.1 44
  92.0516 1.6 64
  93.059 0.5 20
  94.0671 0.6 24
  98.0158 0.8 32
  99.0007 1.6 64
  99.0242 1.3 52
  100.0318 0.7 28
  101.0392 9.1 366
  102.0482 13.6 547
  102.0886 0.5 20
  103.0525 0.6 24
  104.0502 0.4 16
  111 2.1 84
  113.039 5.8 233
  114.0467 12.2 491
  115.0548 24.8 999
  116.0507 0.7 28
  116.0614 1.4 56
  120.0436 0.6 24
  122.9998 1 40
  125.0151 1.1 44
  125.0386 1.4 56
  126.047 7.8 314
  127.0543 11.3 455
  128.0476 1 40
  128.0619 8 322
  129.0494 1.4 56
  129.0685 0.5 20
  130.0655 0.6 24
  136.04 0.7 28
  137.0378 1.5 60
  138.0466 2.4 96
  138.9958 0.7 28
  139.0544 13.8 555
  140.0517 5.6 225
  141.07 3.8 153
  141.0865 0.4 16
  142.0649 0.5 20
  143.0729 1.2 48
  149.0151 5.1 205
  149.0372 0.4 16
  150.0465 4.3 173
  151.0546 8.3 334
  152.0626 21.5 866
  153.0651 4.8 193
  154.0656 2.9 116
  155.0514 0.8 32
  156.0805 0.6 24
  163.0538 0.9 36
  164.0492 0.8 32
  165.0686 1.3 52
  166.0658 5.7 229
  167.0726 6.8 273
  168.0539 0.4 16
  168.0811 1.3 52
  173.013 0.5 20
  177.0582 1.7 68
  178.0656 3.8 153
  179.0737 1.6 64
  180.0822 4 161
  182.0609 0.6 24
  188.0441 0.7 28
  195.0662 0.6 24
  196.0801 0.6 24
//