ACCESSION: MSBNK-Eawag-EQ01152103
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0udi-0490000000-f07a6a02324c77cca8be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  69.0699 C5H9+ 1 69.0699 -0.05
  84.0808 C5H10N+ 1 84.0808 0.67
  86.0963 C5H12N+ 1 86.0964 -1.67
  112.0757 C6H10NO+ 1 112.0757 -0.3
  115.0542 C9H7+ 1 115.0542 -0.07
  135.044 C8H7O2+ 1 135.0441 -0.4
  143.0492 C10H7O+ 1 143.0491 0.2
  150.0913 C9H12NO+ 1 150.0913 -0.4
  151.0993 C9H13NO+ 1 151.0992 0.93
  159.0441 C10H7O2+ 1 159.0441 0.26
  171.044 C11H7O2+ 1 171.0441 -0.13
  173.0597 C11H9O2+ 1 173.0597 0.25
  201.0545 C12H9O3+ 1 201.0546 -0.38
  286.1435 C17H20NO3+ 1 286.1438 -1.01
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  69.0699 8963487 51
  84.0808 4360900.5 25
  86.0963 5475371.5 31
  112.0757 11722187 67
  115.0542 4822422.5 27
  135.044 40119576 232
  143.0492 11400676 66
  150.0913 1250777.2 7
  151.0993 3918499.2 22
  159.0441 3134047.5 18
  171.044 13801770 79
  173.0597 8771511 50
  201.0545 172379040 999
  286.1435 20576312 119
//