ACCESSION: MSBNK-Eawag-EQ01152108
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-9800000000-0f9950a537fe9835b26f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.89
51.0229 C4H3+ 1 51.0229 -0.04
53.0385 C4H5+ 1 53.0386 -0.57
63.0229 C5H3+ 1 63.0229 -0.2
65.0386 C5H5+ 1 65.0386 -0.34
75.0229 C6H3+ 1 75.0229 -0.24
77.0386 C6H5+ 1 77.0386 -0.03
79.0543 C6H7+ 1 79.0542 0.85
80.0494 C5H6N+ 1 80.0495 -0.69
87.0227 C7H3+ 1 87.0229 -2.2
89.0386 C7H5+ 1 89.0386 -0.11
91.0543 C7H7+ 1 91.0542 0.45
95.0491 C6H7O+ 1 95.0491 -0.29
103.0545 C8H7+ 1 103.0542 2.24
105.0337 C7H5O+ 1 105.0335 1.59
114.0465 C9H6+ 1 114.0464 0.91
115.0542 C9H7+ 1 115.0542 -0.27
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
50.0151 687875.2 8
51.0229 10478835 123
53.0385 1169785.5 13
63.0229 6008483.5 70
65.0386 15973845 188
75.0229 2184965.2 25
77.0386 12350922 145
79.0543 910519.8 10
80.0494 1210613.8 14
87.0227 992985.6 11
89.0386 32556778 384
91.0543 2421178.8 28
95.0491 2119034.8 25
103.0545 1287471.6 15
105.0337 885118.8 10
114.0465 1525850.2 18
115.0542 84617640 999
//
