ACCESSION: MSBNK-Eawag-EQ01152109
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-014r-9300000000-6cef82cd5efafb71cae0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0152 C4H2+ 1 50.0151 1.12
  51.0229 C4H3+ 1 51.0229 0.41
  53.0385 C4H5+ 1 53.0386 -0.71
  63.0229 C5H3+ 1 63.0229 -0.38
  65.0385 C5H5+ 1 65.0386 -0.57
  75.0231 C6H3+ 1 75.0229 2.6
  77.0385 C6H5+ 1 77.0386 -0.62
  80.0496 C5H6N+ 1 80.0495 1.21
  87.0233 C7H3+ 1 87.0229 3.94
  89.0386 C7H5+ 1 89.0386 -0.11
  91.0543 C7H7+ 1 91.0542 0.45
  95.0493 C6H7O+ 1 95.0491 1.96
  114.0467 C9H6+ 1 114.0464 3.05
  115.0542 C9H7+ 1 115.0542 -0.14
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  50.0152 2148947.8 58
  51.0229 13352273 364
  53.0385 1023447.9 27
  63.0229 18738766 511
  65.0385 19089298 520
  75.0231 2799202.5 76
  77.0385 6340827.5 172
  80.0496 965570.9 26
  87.0233 1378793 37
  89.0386 36629180 999
  91.0543 1437924.5 39
  95.0493 1204272.6 32
  114.0467 1301549.8 35
  115.0542 33922296 925
//