ACCESSION: MSBNK-UFZ-WANA411313D9F1PH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-0udi-0690000000-f23c36e3a27c8f19aa39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0696 C5H9+ 1 69.0699 -4.61
84.0805 C5H10N+ 1 84.0808 -2.81
86.0962 C5H12N+ 1 86.0964 -2.73
112.0754 C6H10NO+ 1 112.0757 -2.36
115.0539 C9H7+ 1 115.0542 -2.41
117.0697 C9H9+ 1 117.0699 -1.9
131.049 C9H7O+ 1 131.0491 -1.19
134.0961 C9H12N+ 1 134.0964 -2.57
135.0437 C8H7O2+ 1 135.0441 -2.33
143.0488 C10H7O+ 1 143.0491 -2.42
150.0908 C9H12NO+ 1 150.0913 -3.52
151.0988 C9H13NO+ 1 151.0992 -2.19
159.0437 C10H7O2+ 1 159.0441 -2.12
161.059 C10H9O2+ 1 161.0597 -4.28
171.0437 C11H7O2+ 1 171.0441 -2.17
173.0593 C11H9O2+ 1 173.0597 -2.57
185.0956 C13H13O+ 1 185.0961 -2.53
201.0541 C12H9O3+ 1 201.0546 -2.46
215.1057 C14H15O2+ 1 215.1067 -4.52
218.1169 C13H16NO2+ 1 218.1176 -2.88
258.1489 C16H20NO2+ 1 258.1489 0.15
268.1324 C17H18NO2+ 1 268.1332 -3.09
286.1431 C17H20NO3+ 1 286.1438 -2.24
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
69.0696 83083.8 46
84.0805 53521.8 29
86.0962 55001.9 30
112.0754 161511.6 89
115.0539 93105 51
117.0697 8279.3 4
131.049 2558.8 1
134.0961 10198.2 5
135.0437 546044.9 304
143.0488 180286.5 100
150.0908 13944.6 7
151.0988 64331.5 35
159.0437 50238.2 27
161.059 4043 2
171.0437 198613.5 110
173.0593 123659.4 68
185.0956 12249.1 6
201.0541 1793944.9 999
215.1057 7536.5 4
218.1169 3412 1
258.1489 5723.2 3
268.1324 2634.1 1
286.1431 119073.9 66
//
