ACCESSION: MSBNK-Athens_Univ-AU252302
RECORD_TITLE: Piperine; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2523

CH$NAME: Piperine
CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.1364935
CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
CH$LINK: CAS 94-62-2
CH$LINK: CHEBI 28821
CH$LINK: KEGG C03882
CH$LINK: PUBCHEM CID:638024
CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N
CH$LINK: CHEMSPIDER 553590
CH$LINK: COMPTOX DTXSID3021805

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 10.045 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 286.1438
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0udr-0190000000-218ff96f7c4cd6a06d31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.15
  135.0431 C8H7O2+ 1 135.0441 -6.79
  136.0462 C7[13]CH7O2+ 1 136.048 -12.79
  143.0479 C10H7O+ 1 143.0491 -8.34
  151.0978 C9H13NO+ 1 151.0992 -9.21
  159.0424 C10H7O2+ 1 159.0441 -10.54
  171.0429 C11H7O2+ 1 171.0441 -6.49
  173.0585 C11H9O2+ 1 173.0597 -6.88
  201.054 C12H9O3+ 2 201.0546 -3.22
  202.0572 C11[13]CH9O3+ 1 202.0585 -6.7
  203.0597 C10[13]C2H9O3+ 1 203.0619 -10.62
  286.1437 C17H20NO3+ 1 286.1438 -0.15
  287.1467 C16[13]CH20NO3+ 1 287.1477 -3.42
  288.15 C15[13]C2H20NO3+ 1 288.151 -3.61
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  115.0536 18608 7
  135.0431 285040 115
  136.0462 24096 9
  143.0479 47196 19
  151.0978 28692 11
  159.0424 17552 7
  171.0429 71972 29
  173.0585 63764 25
  201.054 2474836 999
  202.0572 265220 107
  203.0597 19180 7
  286.1437 1536572 620
  287.1467 272792 110
  288.15 21412 8
//