ACCESSION: MSBNK-UFZ-WANA411305070APH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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 11.768 min

MS$FOCUSED_ION: BASE_PEAK 286.1439
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 26306790
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$SPLASH: splash10-0f79-0090000000-340606e37465fdf9f85c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0805 C5H10N+ 1 84.0808 -2.99
  86.0962 C5H12N+ 1 86.0964 -2.59
  112.0754 C6H10NO+ 1 112.0757 -2.21
  135.0438 C8H7O2+ 1 135.0441 -1.89
  143.0488 C10H7O+ 1 143.0491 -2.27
  150.091 C9H12NO+ 1 150.0913 -2.34
  151.099 C9H13NO+ 1 151.0992 -1.33
  171.0439 C11H7O2+ 1 171.0441 -0.92
  173.0593 C11H9O2+ 1 173.0597 -2.57
  185.096 C13H13O+ 1 185.0961 -0.56
  201.0542 C12H9O3+ 1 201.0546 -1.98
  215.1068 C14H15O2+ 1 215.1067 0.53
  286.1432 C17H20NO3+ 1 286.1438 -2.05
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  84.0805 21573.7 17
  86.0962 18952.7 15
  112.0754 44576.1 36
  135.0438 87312.9 71
  143.0488 3872.9 3
  150.091 5451.4 4
  151.099 7067.9 5
  171.0439 7366.9 6
  173.0593 18405.4 15
  185.096 1977.2 1
  201.0542 716188.8 587
  215.1068 4966.2 4
  286.1432 1217738.2 999
//