ACCESSION: MSBNK-NaToxAq-NA000167
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 105%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 105 % (nominal)
AC$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 11.797 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$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$SPLASH: splash10-0udi-0190000000-a5cda913f9c169794363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0806 C5H10N+ 1 84.0808 -2.53
  86.0964 C5H12N+ 1 86.0964 -0.51
  112.0756 C6H10NO+ 1 112.0757 -0.42
  115.0543 C9H7+ 1 115.0542 0.72
  135.0439 C8H7O2+ 1 135.0441 -0.96
  143.049 C10H7O+ 1 143.0491 -1
  150.0912 C9H12NO+ 1 150.0913 -1.05
  151.0989 C9H13NO+ 1 151.0992 -1.45
  159.0439 C10H7O2+ 1 159.0441 -1.08
  161.0595 C10H9O2+ 1 161.0597 -1.51
  171.0439 C11H7O2+ 1 171.0441 -0.89
  173.0595 C11H9O2+ 1 173.0597 -1.01
  185.096 C13H13O+ 1 185.0961 -0.33
  201.0544 C12H9O3+ 1 201.0546 -0.94
  203.0696 C12H11O3+ 1 203.0703 -3.13
  215.1064 C14H15O2+ 1 215.1067 -1.08
  218.1174 C13H16NO2+ 1 218.1176 -0.86
  258.1489 C16H20NO2+ 1 258.1489 0.05
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  84.0806 3298.2 1
  86.0964 4373.2 1
  112.0756 14403.7 5
  115.0543 12242.2 4
  135.0439 140667.2 54
  143.049 26844.6 10
  150.0912 13159.6 5
  151.0989 9441.6 3
  159.0439 7262.2 2
  161.0595 2852.7 1
  171.0439 33186.7 12
  173.0595 62308.9 24
  185.096 3716.6 1
  201.0544 2592135.5 999
  203.0696 6941.5 2
  215.1064 14898.1 5
  218.1174 2619.8 1
  258.1489 3129.7 1
//