ACCESSION: MSBNK-Eawag-EQ01152106
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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$SPLASH: splash10-014i-1900000000-28b6b5b7c4bb65e80eb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.26
77.0386 C6H5+ 1 77.0386 0.27
79.0541 C6H7+ 1 79.0542 -1.37
81.0573 C5H7N+ 1 81.0573 0.2
84.0806 C5H10N+ 1 84.0808 -2.05
86.0964 C5H12N+ 1 86.0964 0.19
91.0541 C7H7+ 1 91.0542 -1.48
95.0493 C6H7O+ 1 95.0491 2.04
103.0543 C8H7+ 1 103.0542 0.91
105.0335 C7H5O+ 1 105.0335 0.35
115.0541 C9H7+ 1 115.0542 -0.67
117.0698 C9H9+ 1 117.0699 -0.81
122.0961 C8H12N+ 1 122.0964 -2.58
135.044 C8H7O2+ 1 135.0441 -0.4
143.049 C10H7O+ 1 143.0491 -0.65
159.0441 C10H7O2+ 1 159.0441 0.26
171.0437 C11H7O2+ 1 171.0441 -2.36
173.0596 C11H9O2+ 1 173.0597 -0.72
201.0546 C12H9O3+ 1 201.0546 -0.31
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
69.0698 8000780 70
77.0386 4634367.5 41
79.0541 3579061.8 31
81.0573 925333.5 8
84.0806 2143595.8 18
86.0964 1379873 12
91.0541 785930.7 6
95.0493 604074.6 5
103.0543 3917763.5 34
105.0335 2022812 17
115.0541 112791952 999
117.0698 2239573.8 19
122.0961 964324.7 8
135.044 21950782 194
143.049 27589360 244
159.0441 4373650.5 38
171.0437 6796542 60
173.0596 1886686.1 16
201.0546 2785589.2 24
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