ACCESSION: MSBNK-Athens_Univ-AU252305
RECORD_TITLE: Piperine; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 10.028 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$FOCUSED_ION: BASE_PEAK 286.1435
MS$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$SPLASH: splash10-014i-0900000000-251933509c9193aa5694
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.31
  116.0571 C8[13]CH7+ 1 116.0581 -8.62
  117.0687 C9H9+ 1 117.0699 -10.28
  122.0955 C8H12N+ 2 122.0964 -7.78
  127.0529 C10H7+ 1 127.0542 -10.6
  128.0607 C10H8+ 1 128.0621 -10.53
  131.0481 C9H7O+ 1 131.0491 -7.71
  134.0951 C6H14O3+ 2 134.0937 9.97
  135.0431 C8H7O2+ 1 135.0441 -6.77
  136.0464 C7[13]CH7O2+ 1 136.048 -11.4
  143.0482 C10H7O+ 1 143.0491 -6.55
  144.0514 C9[13]CH7O+ 1 144.053 -11.63
  145.063 C10H9O+ 1 145.0648 -12.05
  150.09 C9H12NO+ 1 150.0913 -8.76
  151.0975 C9H13NO+ 1 151.0992 -10.72
  155.0588 C7H9NO3+ 1 155.0577 6.82
  159.0424 C10H7O2+ 1 159.0441 -10.53
  160.0464 C9[13]CH7O2+ 1 160.048 -9.96
  171.0428 C11H7O2+ 1 171.0441 -7.56
  172.0466 C10[13]CH7O2+ 1 172.048 -7.71
  173.0578 C11H9O2+ 1 173.0597 -10.78
  174.0613 C10[13]CH9O2+ 1 174.0636 -13.5
  201.0532 C12H9O3+ 2 201.0546 -7.16
  202.0564 C11[13]CH9O3+ 1 202.0585 -10.45
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  115.0538 529944 999
  116.0571 46208 87
  117.0687 5280 9
  122.0955 7012 13
  127.0529 6112 11
  128.0607 2764 5
  131.0481 4856 9
  134.0951 3524 6
  135.0431 160776 303
  136.0464 14272 26
  143.0482 205632 387
  144.0514 25560 48
  145.063 7908 14
  150.09 6996 13
  151.0975 9928 18
  155.0588 7164 13
  159.0424 38272 72
  160.0464 4720 8
  171.0428 84908 160
  172.0466 13504 25
  173.0578 18260 34
  174.0613 2776 5
  201.0532 44020 82
  202.0564 7560 14
//