ACCESSION: MSBNK-BAFG-CSL2311108901
RECORD_TITLE: Nitrendipine; LC-ESI-QTOF; MS2; 40 V
DATE: 2023.11.10
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$NAME: Nitrendipine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₀N₂O₆
CH$EXACT_MASS: 360.1321
CH$SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C
CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3
CH$LINK: CAS 39562-70-4
CH$LINK: INCHIKEY PVHUJELLJLJGLN-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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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 12.373 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394
MS$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$SPLASH: splash10-0gdi-0192000000-be77694f825053aea0f4
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
  67.0247 4.3 72
  128.0619 0.7 11
  129.0356 0.7 11
  134.0587 1.2 20
  139.053 0.8 13
  140.0641 1.8 30
  141.0702 1.2 20
  150.0161 0.7 11
  151.0582 0.7 11
  152.06 0.9 15
  153.0716 1.2 20
  154.0421 0.6 10
  154.0682 0.9 15
  165.0725 1.4 23
  166.0652 1.5 25
  166.0835 1.1 18
  167.0719 2.1 35
  168.0787 11.5 194
  170.0601 0.6 10
  170.097 0.6 10
  171.1031 1.7 28
  176.0334 1.8 30
  178.0491 0.9 15
  178.0643 0.8 13
  179.0709 1.2 20
  180.0803 8.9 150
  181.0675 1 16
  181.0871 6.9 116
  182.0961 7.3 123
  183.1042 5.3 89
  184.0721 0.7 11
  185.0688 0.6 10
  186.0495 0.6 10
  189.0608 0.7 11
  192.0706 1.2 20
  194.0618 1.3 21
  195.0637 1 16
  196.0741 6 101
  197.0838 1.9 32
  198.0932 3.6 60
  199.0864 0.6 10
  199.0985 0.6 10
  200.0343 1.9 32
  206.0607 1.1 18
  207.0661 2.3 38
  208.0745 12.2 205
  209.0835 19 320
  210.0897 31.3 528
  211.0981 13.7 231
  212.0692 2.9 48
  214.0863 1.5 25
  217.0589 1.8 30
  221.0639 0.6 10
  222.0489 0.9 15
  222.0784 0.6 10
  223.0867 1.6 27
  224.0684 1.5 25
  224.1005 0.7 11
  225.0791 4.2 70
  226.0857 40.2 678
  227.0858 6.8 114
  228.0911 1.3 21
  235.0657 2.2 37
  236.0711 11.2 188
  237.0772 5.4 91
  238.0763 4.3 72
  238.0978 0.7 11
  239.084 4.6 77
  240.0643 1.9 32
  240.0935 6.3 106
  241.0624 1.7 28
  241.1081 0.8 13
  242.0787 3.6 60
  249.0665 0.9 15
  252.0739 0.7 11
  253.072 15.4 259
  254.0798 40.5 683
  255.087 39.2 661
  256.0931 2.8 47
  257.0987 2 33
  266.0694 2 33
  267.0874 14.3 241
  268.0951 20.3 342
  269.1043 38.8 654
  270.0821 2.4 40
  270.1071 0.8 13
  281.0972 2.3 38
  281.1147 0.6 10
  282.1128 1.9 32
  283.0731 19.3 325
  283.1143 2.9 48
  284.079 11.1 187
  287.0989 0.8 13
  297.0837 1.3 21
  298.0957 12.3 207
  299.064 0.8 13
  301.0811 24.7 416
  312.1093 2.2 37
  313.0814 1.8 30
  315.0989 59.2 999
  329.1134 43.4 732
//