MassBank Record: NA000154



 Piperine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$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 //

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