ACCESSION: MSBNK-Athens_Univ-AU252306
RECORD_TITLE: Piperine; LC-ESI-QTOF; MS2; CE: Ramp 21.1-31.7 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.1-31.7 eV
AC$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 10.042 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$FOCUSED_ION: BASE_PEAK 286.1443
MS$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$SPLASH: splash10-0udr-0590000000-dc791039eebaf2ac5172
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0693 C5H9+ 1 69.0699 -7.73
  84.0805 C5H10N+ 1 84.0808 -3.48
  86.0962 C5H12N+ 1 86.0964 -2.32
  112.0771 C6H10NO+ 1 112.0757 12.99
  115.0548 C9H7+ 1 115.0542 5.14
  116.0578 C8[13]CH7+ 1 116.0581 -2.84
  117.07 C9H9+ 1 117.0699 1.08
  135.0439 C8H7O2+ 1 135.0441 -0.88
  136.047 C7[13]CH7O2+ 1 136.048 -7.11
  143.0486 C10H7O+ 1 143.0491 -3.93
  144.0517 C9[13]CH7O+ 1 144.053 -9.63
  150.0901 C9H12NO+ 1 150.0913 -8.4
  151.0982 C9H13NO+ 1 151.0992 -6.64
  159.0431 C10H7O2+ 1 159.0441 -6.21
  171.0431 C11H7O2+ 1 171.0441 -5.5
  172.0465 C10[13]CH7O2+ 1 172.048 -8.5
  173.0591 C11H9O2+ 1 173.0597 -3.65
  174.0624 C10[13]CH9O2+ 1 174.0636 -7.11
  185.0951 C13H13O+ 1 185.0961 -5.1
  201.0543 C12H9O3+ 2 201.0546 -1.83
  202.0575 C11[13]CH9O3+ 1 202.0585 -5.26
  203.0601 C10[13]C2H9O3+ 1 203.0619 -8.89
  286.1441 C17H20NO3+ 1 286.1438 1.27
  287.1475 C16[13]CH20NO3+ 1 287.1477 -0.52
  288.1505 C15[13]C2H20NO3+ 1 288.151 -2.01
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.0693 92488 84
  84.0805 50080 45
  86.0962 46688 42
  112.0771 68684 62
  115.0548 129352 117
  116.0578 13288 12
  117.07 8116 7
  135.0439 316176 288
  136.047 24604 22
  143.0486 135600 123
  144.0517 14892 13
  150.0901 8536 7
  151.0982 28572 26
  159.0431 34236 31
  171.0431 158264 144
  172.0465 15256 13
  173.0591 74264 67
  174.0624 7664 6
  185.0951 5560 5
  201.0543 1096068 999
  202.0575 148008 134
  203.0601 12772 11
  286.1441 410064 373
  287.1475 87628 79
  288.1505 8168 7
//