ACCESSION: MSBNK-Athens_Univ-AU252304
RECORD_TITLE: Piperine; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.043 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$SPLASH: splash10-0v4u-0920000000-d399f0f21cc1f15fe4f9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -2.58
  116.0569 C8[13]CH7+ 1 116.0581 -10.32
  117.0692 C9H9+ 1 117.0699 -6.13
  122.0956 C8H12N+ 2 122.0964 -6.87
  127.0531 C10H7+ 1 127.0542 -8.79
  129.0689 C10H9+ 1 129.0699 -7.95
  131.0481 C9H7O+ 1 131.0491 -8.26
  134.0958 C9H12N+ 2 134.0964 -4.83
  135.0432 C8H7O2+ 1 135.0441 -6.09
  136.0462 C7[13]CH7O2+ 1 136.048 -13.24
  143.0482 C10H7O+ 1 143.0491 -6.42
  144.0514 C9[13]CH7O+ 1 144.053 -11.12
  145.0634 C10H9O+ 1 145.0648 -9.68
  150.0898 C9H12NO+ 1 150.0913 -10.5
  151.0979 C9H13NO+ 1 151.0992 -8.64
  152.1015 C8[13]CH13NO+ 1 152.1031 -10.62
  155.0588 C7H9NO3+ 1 155.0577 6.93
  157.0639 C11H9O+ 1 157.0648 -5.94
  159.043 C10H7O2+ 1 159.0441 -6.79
  160.0464 C9[13]CH7O2+ 1 160.048 -10
  161.058 C10H9O2+ 1 161.0597 -10.62
  171.0431 C11H7O2+ 1 171.0441 -5.37
  172.0465 C10[13]CH7O2+ 1 172.048 -8.66
  173.0586 C11H9O2+ 1 173.0597 -6.36
  174.0618 C10[13]CH9O2+ 1 174.0636 -10.18
  185.0952 C13H13O+ 1 185.0961 -4.79
  189.0535 C11H9O3+ 2 189.0546 -6.13
  201.0539 C12H9O3+ 2 201.0546 -3.48
  202.0571 C11[13]CH9O3+ 1 202.0585 -7.01
  203.0597 C10[13]C2H9O3+ 1 203.0619 -10.64
  218.1171 C13H16NO2+ 1 218.1176 -2.07
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115.0539 446724 999
  116.0569 43980 98
  117.0692 8260 18
  122.0956 6924 15
  127.0531 6392 14
  129.0689 2244 5
  131.0481 4820 10
  134.0958 4180 9
  135.0432 367584 822
  136.0462 25028 55
  143.0482 438452 980
  144.0514 42432 94
  145.0634 13640 30
  150.0898 9772 21
  151.0979 27156 60
  152.1015 3176 7
  155.0588 7944 17
  157.0639 2244 5
  159.043 95500 213
  160.0464 12320 27
  161.058 4756 10
  171.0431 318384 711
  172.0465 34640 77
  173.0586 77816 174
  174.0618 10444 23
  185.0952 2288 5
  189.0535 2540 5
  201.0539 416928 932
  202.0571 47864 107
  203.0597 3712 8
  218.1171 2792 6
//