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MassBank Record: MSBNK-Athens_Univ-AU108505

Idaverine; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU108505
RECORD_TITLE: Idaverine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 13.3 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$FOCUSED_ION: BASE_PEAK 404.2425
MS$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$SPLASH: splash10-0fk9-0090000000-69df42fe1532da892a7b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  148.0377 C8H6NO2+ 1 148.0393 -10.53
  160.0388 C9H6NO2+ 1 160.0393 -3.22
  176.0333 C9H6NO3+ 2 176.0342 -4.96
  203.021 C13H3N2O+ 1 203.024 -14.81
  204.0287 C13H4N2O+ 2 204.0318 -15.12
  205.0317 C14H5O2+ 3 205.0284 16.15
  206.0452 C13H6N2O+ 1 206.0475 -10.88
  221.032 C13H5N2O2+ 4 221.0346 -11.49
  222.0392 C13H6N2O2+ 4 222.0424 -14.41
  223.0427 C12[13]CH6N2O2+ 1 223.0463 -16.12
  232.0601 C15H8N2O+ 2 232.0631 -12.79
  233.0624 C16H9O2+ 3 233.0597 11.42
  234.039 C14H6N2O2+ 5 234.0424 -14.59
  234.077 C15H10N2O+ 1 234.0788 -7.64
  242.178 C16H22N2+ 4 242.1778 1.03
  250.0711 C15H10N2O2+ 5 250.0737 -10.43
  251.0748 C14[13]CH10N2O2+ 1 251.0776 -10.89
  391.2313 C24H29N3O2+ 1 391.2254 15.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  148.0377 1012 85
  160.0388 796 67
  176.0333 1288 108
  203.021 644 54
  204.0287 6016 508
  205.0317 768 64
  206.0452 1356 114
  221.032 1184 100
  222.0392 11812 999
  223.0427 1148 97
  232.0601 2048 173
  233.0624 392 33
  234.039 588 49
  234.077 480 40
  242.178 400 33
  250.0711 5976 505
  251.0748 1080 91
  391.2313 404 34
//

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