ACCESSION: MSBNK-Eawag-EQ01152105
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-014i-1900000000-2a054b2711256901f019
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0177 C3H3O+ 1 55.0178 -2.5
69.0698 C5H9+ 1 69.0699 -0.82
77.0387 C6H5+ 1 77.0386 1.95
79.0543 C6H7+ 1 79.0542 1.52
81.0572 C5H7N+ 1 81.0573 -1.31
84.0805 C5H10N+ 1 84.0808 -2.69
86.0964 C5H12N+ 1 86.0964 -0.52
103.054 C8H7+ 1 103.0542 -2.28
105.0332 C7H5O+ 1 105.0335 -2.33
112.0756 C6H10NO+ 1 112.0757 -0.44
115.0542 C9H7+ 1 115.0542 -0.54
117.0697 C9H9+ 1 117.0699 -1.39
122.0964 C8H12N+ 1 122.0964 -0.52
135.044 C8H7O2+ 1 135.0441 -0.63
143.0491 C10H7O+ 1 143.0491 -0.44
151.0991 C9H13NO+ 1 151.0992 -0.58
159.0441 C10H7O2+ 1 159.0441 0.07
171.0439 C11H7O2+ 1 171.0441 -1.11
173.0595 C11H9O2+ 1 173.0597 -1.16
201.0546 C12H9O3+ 1 201.0546 0.07
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
55.0177 1065158.6 11
69.0698 15086207 168
77.0387 1268559.9 14
79.0543 2834241 31
81.0572 1255988.2 14
84.0805 3428931.2 38
86.0964 2415649.2 26
103.054 2327868.5 25
105.0332 653589.8 7
112.0756 2085277.6 23
115.0542 89516552 999
117.0697 3149802.5 35
122.0964 829331.5 9
135.044 35002916 390
143.0491 43199176 482
151.0991 2383363.8 26
159.0441 8943947 99
171.0439 20776784 231
173.0595 5568937.5 62
201.0546 22743654 253
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