ACCESSION: MSBNK-NaToxAq-NA000158
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0950000000-0964af098e8ff4271ba1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0698 C5H9+ 1 69.0699 -0.81
  70.0652 C4H8N+ 1 70.0651 0.41
  84.0808 C5H10N+ 1 84.0808 0.74
  86.0965 C5H12N+ 1 86.0964 1.05
  112.0758 C6H10NO+ 1 112.0757 0.91
  115.0543 C9H7+ 1 115.0542 0.79
  117.07 C9H9+ 1 117.0699 1.21
  131.049 C9H7O+ 1 131.0491 -0.94
  134.0964 C9H12N+ 1 134.0964 0.1
  135.0441 C8H7O2+ 1 135.0441 0.29
  136.0473 C3H8N2O4+ 1 136.0479 -4.37
  143.0492 C10H7O+ 1 143.0491 0.08
  145.0646 C10H9O+ 1 145.0648 -1.52
  150.0915 C9H12NO+ 1 150.0913 0.77
  151.0991 C9H13NO+ 1 151.0992 -0.16
  159.0441 C10H7O2+ 1 159.0441 0.04
  161.0595 C10H9O2+ 1 161.0597 -0.99
  171.0441 C11H7O2+ 1 171.0441 0.32
  173.0597 C11H9O2+ 1 173.0597 -0.2
  185.0959 C13H13O+ 1 185.0961 -1.2
  201.0546 C12H9O3+ 1 201.0546 -0.16
  218.1179 C13H16NO2+ 1 218.1176 1.56
  258.1486 C16H20NO2+ 1 258.1489 -0.99
  286.1438 C17H20NO3+ 1 286.1438 -0.06
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  69.0698 70056.9 105
  70.0652 2961.3 4
  84.0808 23287.1 35
  86.0965 22000 33
  112.0758 62804.4 94
  115.0543 188224.2 283
  117.07 13637.7 20
  131.049 3758.1 5
  134.0964 5160.7 7
  135.0441 312466.9 470
  136.0473 1893.8 2
  143.0492 226336.4 340
  145.0646 5147.1 7
  150.0915 7370.5 11
  151.0991 38370.7 57
  159.0441 52530.7 79
  161.0595 4316.2 6
  171.0441 198892.6 299
  173.0597 82479.4 124
  185.0959 4184 6
  201.0546 664154.4 999
  218.1179 3073.1 4
  258.1486 2882.4 4
  286.1438 7986.1 12
//