ACCESSION: MSBNK-Athens_Univ-AU252303
RECORD_TITLE: Piperine; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.034 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$FOCUSED_ION: BASE_PEAK 286.144
MS$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$SPLASH: splash10-0udi-0790000000-a3dcf1d94f47f5e306dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.7
  116.0566 C8[13]CH7+ 1 116.0581 -13.06
  135.0431 C8H7O2+ 1 135.0441 -6.86
  136.0463 C7[13]CH7O2+ 1 136.048 -12.03
  143.048 C10H7O+ 1 143.0491 -7.87
  144.0513 C9[13]CH7O+ 1 144.053 -12.21
  145.0635 C10H9O+ 1 145.0648 -8.98
  150.0899 C9H12NO+ 1 150.0913 -9.53
  151.0979 C9H13NO+ 1 151.0992 -8.69
  159.0428 C10H7O2+ 1 159.0441 -7.69
  171.0431 C11H7O2+ 1 171.0441 -5.6
  172.0462 C10[13]CH7O2+ 1 172.048 -10.35
  173.0585 C11H9O2+ 1 173.0597 -6.77
  174.062 C10[13]CH9O2+ 1 174.0636 -9.53
  185.0949 C13H13O+ 1 185.0961 -6.22
  201.0539 C12H9O3+ 2 201.0546 -3.54
  202.0572 C11[13]CH9O3+ 1 202.0585 -6.37
  203.0592 C10[13]C2H9O3+ 1 203.0619 -13.02
  286.1435 C17H20NO3+ 1 286.1438 -0.83
  287.1468 C16[13]CH20NO3+ 1 287.1477 -3.01
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  115.0538 151748 75
  116.0566 17644 8
  135.0431 549352 274
  136.0463 36208 18
  143.048 324576 162
  144.0513 31260 15
  145.0635 10572 5
  150.0899 14088 7
  151.0979 50416 25
  159.0428 81212 40
  171.0431 371708 185
  172.0462 39704 19
  173.0585 138964 69
  174.062 15064 7
  185.0949 10372 5
  201.0539 1997328 999
  202.0572 207092 103
  203.0592 16528 8
  286.1435 55360 27
  287.1468 10804 5
//