ACCESSION: MSBNK-UFZ-WANA411325AF82PH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 285.136493468
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$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

MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14650078
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 3.11.2

PK$SPLASH: splash10-014i-0900000000-2acfeba99538c4c88ddd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0696 C5H9+ 1 69.0699 -4.61
  70.0649 C4H8N+ 1 70.0651 -3.69
  77.0383 C6H5+ 1 77.0386 -3.48
  79.054 C6H7+ 1 79.0542 -3.06
  81.057 C5H7N+ 1 81.0573 -3.39
  84.0806 C5H10N+ 1 84.0808 -2.51
  86.0962 C5H12N+ 1 86.0964 -2.9
  91.054 C7H7+ 1 91.0542 -2.08
  103.054 C8H7+ 1 103.0542 -2.22
  105.0333 C7H5O+ 1 105.0335 -2.25
  112.0754 C6H10NO+ 1 112.0757 -2.49
  115.054 C9H7+ 1 115.0542 -2.39
  117.0695 C9H9+ 1 117.0699 -2.8
  122.0961 C8H12N+ 1 122.0964 -2.55
  127.0541 C10H7+ 1 127.0542 -0.93
  129.0695 C10H9+ 1 129.0699 -2.8
  131.0487 C9H7O+ 1 131.0491 -3.04
  134.0963 C9H12N+ 1 134.0964 -0.84
  135.0437 C8H7O2+ 1 135.0441 -2.31
  143.0488 C10H7O+ 1 143.0491 -2.4
  145.0643 C10H9O+ 1 145.0648 -3.21
  150.0911 C9H12NO+ 1 150.0913 -1.57
  151.0988 C9H13NO+ 1 151.0992 -2.28
  159.0437 C10H7O2+ 1 159.0441 -2.48
  161.0594 C10H9O2+ 1 161.0597 -1.6
  171.0437 C11H7O2+ 1 171.0441 -2.27
  172.0511 C11H8O2+ 1 172.0519 -4.39
  173.0593 C11H9O2+ 1 173.0597 -2.33
  201.0541 C12H9O3+ 1 201.0546 -2.62
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  69.0696 60187.6 71
  70.0649 2222.7 2
  77.0383 18127.1 21
  79.054 18835.8 22
  81.057 6944.5 8
  84.0806 10747.6 12
  86.0962 8106.9 9
  91.054 3422.5 4
  103.054 28841.7 34
  105.0333 18781.3 22
  112.0754 7294.8 8
  115.054 835558.9 999
  117.0695 21887.5 26
  122.0961 7058.2 8
  127.0541 3652.2 4
  129.0695 1398.9 1
  131.0487 4381 5
  134.0963 2754.2 3
  135.0437 206062.4 246
  143.0488 270144.2 322
  145.0643 4633.1 5
  150.0911 5273.2 6
  151.0988 10369.8 12
  159.0437 41065.6 49
  161.0594 1559.3 1
  171.0437 89844.2 107
  172.0511 2387.1 2
  173.0593 19479 23
  201.0541 46448.3 55
//