ACCESSION: MSBNK-NaToxAq-NA000154
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0udr-0390000000-e1a20f53a5fba268976f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0697 C5H9+ 1 69.0699 -2.36
  70.0651 C4H8N+ 1 70.0651 0.08
  84.0807 C5H10N+ 1 84.0808 -0.62
  86.0964 C5H12N+ 1 86.0964 -0.63
  112.0756 C6H10NO+ 1 112.0757 -0.66
  115.0542 C9H7+ 1 115.0542 -0.07
  134.0963 C9H12N+ 1 134.0964 -0.58
  135.0439 C8H7O2+ 1 135.0441 -1.18
  136.0472 C3H8N2O4+ 1 136.0479 -4.82
  143.0489 C10H7O+ 1 143.0491 -1.52
  150.0912 C9H12NO+ 1 150.0913 -1.26
  151.099 C9H13NO+ 1 151.0992 -1.27
  159.0439 C10H7O2+ 1 159.0441 -0.92
  161.0591 C10H9O2+ 1 161.0597 -3.55
  171.0439 C11H7O2+ 1 171.0441 -1.2
  173.0595 C11H9O2+ 1 173.0597 -1.17
  185.0955 C13H13O+ 1 185.0961 -3.1
  201.0544 C12H9O3+ 1 201.0546 -1.3
  203.0703 C12H11O3+ 1 203.0703 0.19
  215.106 C14H15O2+ 1 215.1067 -2.99
  258.1491 C16H20NO2+ 1 258.1489 1.14
  286.1434 C17H20NO3+ 1 286.1438 -1.34
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  69.0697 44259.2 17
  70.0651 2779.9 1
  84.0807 74443.8 30
  86.0964 74223.7 29
  112.0756 207604.3 83
  115.0542 20446.9 8
  134.0963 9184.3 3
  135.0439 537788.9 217
  136.0472 7044.3 2
  143.0489 61796.6 24
  150.0912 20424.7 8
  151.099 54021.5 21
  159.0439 24943 10
  161.0591 3878 1
  171.0439 71844.2 28
  173.0595 96897.1 39
  185.0955 10255.1 4
  201.0544 2475766 999
  203.0703 2824.5 1
  215.106 16777.8 6
  258.1491 4856.2 1
  286.1434 864868.3 348
//