MassBank Record: NA000159



 Piperine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NA000159
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) AC$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 11.786 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$SPLASH: splash10-0gic-0920000000-ec352c57563eb8c095d0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0539 C5H7+ 1 67.0542 -4.17 69.0696 C5H9+ 1 69.0699 -3.82 70.065 C4H8N+ 1 70.0651 -2.31 77.0385 C6H5+ 1 77.0386 -0.95 79.0541 C6H7+ 1 79.0542 -2.12 81.0571 C5H7N+ 1 81.0573 -2.17 84.0806 C5H10N+ 1 84.0808 -1.71 86.0963 C5H12N+ 1 86.0964 -1.2 91.054 C7H7+ 1 91.0542 -2.27 103.0542 C8H7+ 1 103.0542 -0.27 105.0333 C7H5O+ 1 105.0335 -1.84 109.0519 C6H7NO+ 1 109.0522 -3.29 112.0756 C6H10NO+ 1 112.0757 -0.84 115.0541 C9H7+ 1 115.0542 -1.03 116.0578 C4H8N2O2+ 1 116.058 -1.99 117.0697 C9H9+ 1 117.0699 -1.62 122.0963 C8H12N+ 1 122.0964 -0.69 127.0537 C10H7+ 1 127.0542 -3.99 129.0695 C10H9+ 1 129.0699 -2.7 131.049 C9H7O+ 1 131.0491 -0.98 134.0962 C9H12N+ 1 134.0964 -1.36 135.0439 C8H7O2+ 1 135.0441 -1.25 143.0489 C10H7O+ 1 143.0491 -1.41 145.0644 C10H9O+ 1 145.0648 -2.47 150.0913 C9H12NO+ 1 150.0913 -0.41 151.0989 C9H13NO+ 1 151.0992 -1.84 155.0601 C10H7N2+ 1 155.0604 -1.52 159.0437 C10H7O2+ 1 159.0441 -1.94 161.0595 C10H9O2+ 1 161.0597 -1.09 171.0437 C11H7O2+ 1 171.0441 -1.81 172.0525 C11H8O2+ 1 172.0519 3.61 173.0593 C11H9O2+ 1 173.0597 -2.14 185.0956 C13H13O+ 1 185.0961 -2.4 201.0541 C12H9O3+ 1 201.0546 -2.43 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 67.0539 7824.8 7 69.0696 208822.2 203 70.065 5815.9 5 77.0385 5299 5 79.0541 13556.5 13 81.0571 9607 9 84.0806 48449.2 47 86.0963 39454.1 38 91.054 3027 2 103.0542 19676.4 19 105.0333 7034.3 6 109.0519 4656.7 4 112.0756 87607.9 85 115.0541 1025931.4 999 116.0578 3438.9 3 117.0697 55263.3 53 122.0963 11015.3 10 127.0537 6456 6 129.0695 3681.4 3 131.049 10968 10 134.0962 12162.4 11 135.0439 719645.3 700 143.0489 787541.8 766 145.0644 23115 22 150.0913 10267.2 9 151.0989 75757.6 73 155.0601 21035.5 20 159.0437 169360.4 164 161.0595 5229.9 5 171.0437 541896.3 527 172.0525 3945.5 3 173.0593 165253.4 160 185.0956 3995.2 3 201.0541 864232.6 841 //

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