ACCESSION: MSBNK-Eawag-EQ01072107
RECORD_TITLE: Nifedipine; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: B. Beck [dtc], J. Bosshard [dtc], H. Singer [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 10721
CH$NAME: Nifedipine
CH$NAME: dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H18N2O6
CH$EXACT_MASS: 346.1164863
CH$SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
CH$IUPAC: InChI=1S/C17H18N2O6/c1-9-13(16(20)24-3)15(14(10(2)18-9)17(21)25-4)11-7-5-6-8-12(11)19(22)23/h5-8,15,18H,1-4H3
CH$LINK: CAS 21829-25-4
CH$LINK: CHEBI 7565
CH$LINK: KEGG C07266
CH$LINK: PUBCHEM CID:4485
CH$LINK: INCHIKEY HYIMSNHJOBLJNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4330
AC$INSTRUMENT: Exploris 240 Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.287 min
MS$FOCUSED_ION: BASE_PEAK 347.1235
MS$FOCUSED_ION: PRECURSOR_M/Z 347.1238
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0gb9-0910000000-8e852143dd58bfee85ff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.39
  75.0231 C6H3+ 1 75.0229 2.26
  89.0386 C7H5+ 1 89.0386 0.72
  95.0493 C6H7O+ 1 95.0491 1.36
  103.0544 C8H7+ 1 103.0542 1.81
  113.0387 C9H5+ 1 113.0386 1.48
  115.0542 C9H7+ 1 115.0542 -0.48
  116.0497 C8H6N+ 1 116.0495 2.31
  117.0571 C8H7N+ 1 117.0573 -1.89
  128.0497 C9H6N+ 1 128.0495 1.67
  128.0622 C10H8+ 1 128.0621 1.4
  129.0451 C8H5N2+ 1 129.0447 2.97
  129.0696 C10H9+ 1 129.0699 -1.92
  139.0541 C11H7+ 1 139.0542 -0.62
  140.0496 C10H6N+ 1 140.0495 0.93
  140.0624 C11H8+ 1 140.0621 2.43
  141.0569 C10H7N+ 1 141.0573 -2.65
  141.0702 C11H9+ 1 141.0699 2.09
  142.0655 C10H8N+ 1 142.0651 2.96
  145.0648 C10H9O+ 1 145.0648 0.32
  146.0602 C9H8NO+ 1 146.06 0.86
  152.0492 C11H6N+ 1 152.0495 -2.02
  153.057 C11H7N+ 1 153.0573 -2.2
  154.0649 C11H8N+ 1 154.0651 -1.48
  155.0602 C10H7N2+ 1 155.0604 -0.86
  166.0653 C12H8N+ 1 166.0651 1.06
  167.0732 C12H9N+ 1 167.073 1.25
  169.064 C12H9O+ 1 169.0648 -4.85
  170.06 C11H8NO+ 1 170.06 -0.13
  179.0598 C12H7N2+ 1 179.0604 -2.98
  192.0684 C13H8N2+ 1 192.0682 0.99
  193.076 C13H9N2+ 1 193.076 -0.11
  194.0843 C13H10N2+ 1 194.0838 2.57
  195.0913 C13H11N2+ 1 195.0917 -2.13
  202.0777 C16H10+ 1 202.0777 -0.01
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  51.0229 332575 66
  75.0231 284474 56
  89.0386 713077.5 142
  95.0493 493387.1 98
  103.0544 260485.1 52
  113.0387 293282.7 58
  115.0542 4384323.5 877
  116.0497 528640.8 105
  117.0571 363450.3 72
  128.0497 830891.6 166
  128.0622 1695943.4 339
  129.0451 369838.9 74
  129.0696 246687 49
  139.0541 1746866.4 349
  140.0496 2404042 481
  140.0624 381810.1 76
  141.0569 513626.2 102
  141.0702 756623.6 151
  142.0655 521696.5 104
  145.0648 709038.9 141
  146.0602 359993.5 72
  152.0492 634842 127
  153.057 794114.5 158
  154.0649 2027609.2 405
  155.0602 1077866.8 215
  166.0653 3088370.5 618
  167.0732 4989839.5 999
  169.064 350985.1 70
  170.06 1030178.9 206
  179.0598 1912134.4 382
  192.0684 1850882.9 370
  193.076 1941018.2 388
  194.0843 570178.1 114
  195.0913 1432843.5 286
  202.0777 4328209 866
//
