ACCESSION: MSBNK-Eawag-EQ01152104
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+
DATE: 2024.05.08
AUTHORS: C. Meyer [dtc], B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
PUBLICATION: Meyer, C., Stravs, M., Hollender, J.. How Wastewater Reflects Human Metabolism - Suspect Screening of Pharmaceutical Metabolites in Wastewater Influent. doi:10.1021/acs.est.4c00968
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11521

CH$NAME: Piperine
CH$NAME: Piperidine, 1-(5-(1,3-benzodioxol-5-yl)-1-oxo-2,4-pentadienyl)-
CH$NAME: 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉NO₃
CH$EXACT_MASS: 285.1364935
CH$SMILES: C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3
CH$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
CH$LINK: PUBCHEM CID:4840
CH$LINK: INCHIKEY MXXWOMGUGJBKIW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4674

AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-313
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.631 min

MS$FOCUSED_ION: BASE_PEAK 286.1434
MS$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 3.15.1

PK$SPLASH: splash10-0uy0-1940000000-0e2934af2c29571b1372
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.05
  84.0809 C5H10N+ 1 84.0808 1.21
  86.0962 C5H12N+ 1 86.0964 -2.91
  112.0757 C6H10NO+ 1 112.0757 0.1
  115.0542 C9H7+ 1 115.0542 -0.54
  117.0696 C9H9+ 1 117.0699 -2.7
  135.044 C8H7O2+ 1 135.0441 -0.63
  143.0491 C10H7O+ 1 143.0491 -0.54
  151.0991 C9H13NO+ 1 151.0992 -0.69
  159.0439 C10H7O2+ 1 159.0441 -1.18
  171.0439 C11H7O2+ 1 171.0441 -0.66
  173.0596 C11H9O2+ 1 173.0597 -0.46
  201.0546 C12H9O3+ 1 201.0546 0
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  69.0699 14946705 189
  84.0809 3276895 41
  86.0962 2901285.8 36
  112.0757 6796112 86
  115.0542 35288656 448
  117.0696 2617013 33
  135.044 40841608 519
  143.0491 34297196 435
  151.0991 3473473 44
  159.0439 6837556 86
  171.0439 28427596 361
  173.0596 9084301 115
  201.0546 78607776 999
//