ACCESSION: MSBNK-Eawag-EQ01152107
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-014i-2900000000-a80a508fae3823054af4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -1.31
53.0385 C4H5+ 1 53.0386 -1.43
55.0179 C3H3O+ 1 55.0178 0.62
63.0231 C5H3+ 1 63.0229 3.25
65.0386 C5H5+ 1 65.0386 -0.1
69.0699 C5H9+ 1 69.0699 -0.27
77.0385 C6H5+ 1 77.0386 -0.82
79.0542 C6H7+ 1 79.0542 -0.5
80.0494 C5H6N+ 1 80.0495 -1.55
81.0572 C5H7N+ 1 81.0573 -1.12
84.0808 C5H10N+ 1 84.0808 -0.15
89.0385 C7H5+ 1 89.0386 -1.06
91.0542 C7H7+ 1 91.0542 -0.3
95.0491 C6H7O+ 1 95.0491 -0.77
103.0541 C8H7+ 1 103.0542 -1.54
105.0333 C7H5O+ 1 105.0335 -1.68
115.0542 C9H7+ 1 115.0542 -0.54
135.0441 C8H7O2+ 1 135.0441 0.5
143.049 C10H7O+ 1 143.0491 -1.18
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
51.0229 2948631.2 20
53.0385 705405.1 4
55.0179 794896.1 5
63.0231 981545.6 6
65.0386 3992582.2 28
69.0699 1737989.1 12
77.0385 14219885 100
79.0542 2447872 17
80.0494 1748652.8 12
81.0572 799192.4 5
84.0808 753088.9 5
89.0385 10224446 72
91.0542 2040642.4 14
95.0491 2104267.2 14
103.0541 4264562.5 30
105.0333 3110181.2 21
115.0542 141618000 999
135.0441 6003260 42
143.049 4968991 35
//
