ACCESSION: MSBNK-UFZ-WANA411311C9CFPH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: Piperine
CH$NAME: (2E,4E)-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$EXACT_MASS: 285.136493468
CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1
CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+
CH$LINK: CAS
94-62-2
CH$LINK: CHEBI
28821
CH$LINK: KEGG
C03882
CH$LINK: PUBCHEM
CID:638024
CH$LINK: INCHIKEY
MXXWOMGUGJBKIW-YPCIICBESA-N
CH$LINK: CHEMSPIDER
553590
CH$LINK: COMPTOX
DTXSID3021805
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.792 min
MS$FOCUSED_ION: BASE_PEAK 286.144
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19486782
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0udr-0290000000-53642f711b0069080bb3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -4.28
70.065 C4H8N+ 1 70.0651 -1.84
84.0806 C5H10N+ 1 84.0808 -2.54
86.0962 C5H12N+ 1 86.0964 -2.56
112.0754 C6H10NO+ 1 112.0757 -2.29
115.054 C9H7+ 1 115.0542 -1.61
134.0962 C9H12N+ 1 134.0964 -1.55
135.0438 C8H7O2+ 1 135.0441 -2.11
143.0488 C10H7O+ 1 143.0491 -2.31
150.091 C9H12NO+ 1 150.0913 -2
151.0989 C9H13NO+ 1 151.0992 -1.99
159.0438 C10H7O2+ 1 159.0441 -1.64
161.059 C10H9O2+ 1 161.0597 -4.28
171.0437 C11H7O2+ 1 171.0441 -1.99
173.0594 C11H9O2+ 1 173.0597 -1.96
185.0954 C13H13O+ 1 185.0961 -3.85
201.0542 C12H9O3+ 1 201.0546 -2.15
203.0701 C12H11O3+ 1 203.0703 -0.68
215.1058 C14H15O2+ 1 215.1067 -3.88
258.149 C16H20NO2+ 1 258.1489 0.63
286.1432 C17H20NO3+ 1 286.1438 -1.92
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
69.0696 44259.2 17
70.065 2779.9 1
84.0806 74443.8 30
86.0962 74223.7 29
112.0754 207604.3 83
115.054 20446.9 8
134.0962 9184.3 3
135.0438 537788.9 217
143.0488 61796.6 24
150.091 20424.7 8
151.0989 54021.5 21
159.0438 24943 10
161.059 3878 1
171.0437 71844.2 28
173.0594 96897.1 39
185.0954 10255.1 4
201.0542 2475766 999
203.0701 2824.5 1
215.1058 16777.8 6
258.149 4856.2 1
286.1432 864868.3 348
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