MassBank Record: NA000157



 Piperine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm AC$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$SPLASH: splash10-0udi-0090000000-676e4c36c481136b54b1 PK$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 //

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