ACCESSION: MSBNK-Athens_Univ-AU108504
RECORD_TITLE: Idaverine; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2015.09.22
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1085

CH$NAME: Idaverine
CH$NAME: 1-[4-[ethyl-[(2S)-1-(4-methoxyphenyl)propan-2-yl]amino]butanoyl]-N,N-dimethylpiperidine-4-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₃₉N₃O₃
CH$EXACT_MASS: 417.2991421
CH$SMILES: CCN(CCCC(=O)N1CCC(CC1)C(=O)N(C)C)[C@@H](C)CC2=CC=C(C=C2)OC
CH$IUPAC: InChI=1S/C24H39N3O3/c1-6-26(19(2)18-20-9-11-22(30-5)12-10-20)15-7-8-23(28)27-16-13-21(14-17-27)24(29)25(3)4/h9-12,19,21H,6-8,13-18H2,1-5H3/t19-/m0/s1
CH$LINK: CAS 100927-13-7
CH$LINK: PUBCHEM CID:10341921
CH$LINK: INCHIKEY FUWZBLSXACKFQX-IBGZPJMESA-N
CH$LINK: CHEMSPIDER 8517380
CH$LINK: COMPTOX DTXSID80881410

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 404.2438
MS$FOCUSED_ION: PRECURSOR_M/Z 418.3064
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2

PK$SPLASH: splash10-0ukc-0090000000-1b82aebbef1d61389f21
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  222.0402 C13H6N2O2+ 3 222.0424 -9.87
  242.1743 C13H24NO3+ 4 242.1751 -3.26
  250.0705 C15H10N2O2+ 5 250.0737 -12.66
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  222.0402 592 657
  242.1743 604 670
  250.0705 900 999
//