ACCESSION: MSBNK-NaToxAq-NA000157
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 45%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0090000000-676e4c36c481136b54b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0808 C5H10N+ 1 84.0808 0.2
  86.0964 C5H12N+ 1 86.0964 0.08
  112.0757 C6H10NO+ 1 112.0757 0.02
  115.0543 C9H7+ 1 115.0542 0.72
  135.044 C8H7O2+ 1 135.0441 -0.27
  143.0491 C10H7O+ 1 143.0491 -0.56
  150.0913 C9H12NO+ 1 150.0913 -0.15
  151.0992 C9H13NO+ 1 151.0992 -0.06
  159.0439 C10H7O2+ 1 159.0441 -0.92
  171.0441 C11H7O2+ 1 171.0441 0.14
  173.0596 C11H9O2+ 1 173.0597 -0.46
  185.0964 C13H13O+ 1 185.0961 1.44
  201.0545 C12H9O3+ 1 201.0546 -0.84
  203.0699 C12H11O3+ 1 203.0703 -1.84
  215.1066 C14H15O2+ 1 215.1067 -0.44
  286.1432 C17H20NO3+ 1 286.1438 -1.98
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  84.0808 7023.6 1
  86.0964 5913.2 1
  112.0757 23851.9 6
  115.0543 12017.6 3
  135.044 186829 49
  143.0491 27824.5 7
  150.0913 19903.8 5
  151.0992 13705.4 3
  159.0439 8686.7 2
  171.0441 33573.8 8
  173.0596 86656.7 23
  185.0964 4438.1 1
  201.0545 3744886 999
  203.0699 12833.2 3
  215.1066 21973.8 5
  286.1432 8053.5 2
//