ACCESSION: MSBNK-NaToxAq-NA000156
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)

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$EXACT_MASS: 285.1365
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.792 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1442
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.9.1

PK$SPLASH: splash10-0udi-0690000000-e697607e103322195190
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.69
  70.0649 C4H8N+ 1 70.0651 -3.84
  84.0807 C5H10N+ 1 84.0808 -0.89
  86.0964 C5H12N+ 1 86.0964 -0.81
  112.0756 C6H10NO+ 1 112.0757 -0.73
  115.0541 C9H7+ 1 115.0542 -0.87
  117.0698 C9H9+ 1 117.0699 -0.42
  131.0491 C9H7O+ 1 131.0491 -0.12
  134.0962 C9H12N+ 1 134.0964 -1.61
  135.0439 C8H7O2+ 1 135.0441 -1.4
  143.0489 C10H7O+ 1 143.0491 -1.63
  145.0642 C10H9O+ 1 145.0648 -4.26
  150.0909 C9H12NO+ 1 150.0913 -2.79
  151.0989 C9H13NO+ 1 151.0992 -1.47
  159.0438 C10H7O2+ 1 159.0441 -1.4
  161.0591 C10H9O2+ 1 161.0597 -3.55
  171.0438 C11H7O2+ 1 171.0441 -1.38
  173.0594 C11H9O2+ 1 173.0597 -1.78
  185.0958 C13H13O+ 1 185.0961 -1.78
  201.0543 C12H9O3+ 1 201.0546 -1.6
  215.1059 C14H15O2+ 1 215.1067 -3.63
  218.1171 C13H16NO2+ 1 218.1176 -2.01
  258.149 C16H20NO2+ 1 258.1489 0.66
  268.1325 C17H18NO2+ 1 268.1332 -2.57
  286.1433 C17H20NO3+ 1 286.1438 -1.66
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.0697 83083.8 46
  70.0649 3253.2 1
  84.0807 53521.8 29
  86.0964 55001.9 30
  112.0756 161511.6 89
  115.0541 93105 51
  117.0698 8279.3 4
  131.0491 2558.8 1
  134.0962 10198.2 5
  135.0439 546044.9 304
  143.0489 180286.5 100
  145.0642 5400 3
  150.0909 13944.6 7
  151.0989 64331.5 35
  159.0438 50238.2 27
  161.0591 4043 2
  171.0438 198613.5 110
  173.0594 123659.4 68
  185.0958 12249.1 6
  201.0543 1793944.9 999
  215.1059 7536.5 4
  218.1171 3412 1
  258.149 5723.2 3
  268.1325 2634.1 1
  286.1433 119073.9 66
//