ACCESSION: MSBNK-UFZ-WANA4113155BE0PH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0udi-0950000000-77487cf68b851c46398b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0697 C5H9+ 1 69.0699 -2.73
70.065 C4H8N+ 1 70.0651 -1.51
84.0807 C5H10N+ 1 84.0808 -1.18
86.0964 C5H12N+ 1 86.0964 -0.87
112.0756 C6H10NO+ 1 112.0757 -0.73
115.0541 C9H7+ 1 115.0542 -0.75
117.0698 C9H9+ 1 117.0699 -0.27
131.0489 C9H7O+ 1 131.0491 -2.01
134.0963 C9H12N+ 1 134.0964 -0.86
135.044 C8H7O2+ 1 135.0441 -0.64
143.049 C10H7O+ 1 143.0491 -0.71
150.0913 C9H12NO+ 1 150.0913 0.03
151.099 C9H13NO+ 1 151.0992 -0.88
159.0439 C10H7O2+ 1 159.0441 -0.68
161.0594 C10H9O2+ 1 161.0597 -1.72
171.044 C11H7O2+ 1 171.0441 -0.48
173.0595 C11H9O2+ 1 173.0597 -0.99
185.0957 C13H13O+ 1 185.0961 -1.95
201.0544 C12H9O3+ 1 201.0546 -1.01
218.1177 C13H16NO2+ 1 218.1176 0.69
258.1485 C16H20NO2+ 1 258.1489 -1.5
286.1436 C17H20NO3+ 1 286.1438 -0.64
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
69.0697 70056.9 105
70.065 2961.3 4
84.0807 23287.1 35
86.0964 22000 33
112.0756 62804.4 94
115.0541 188224.2 283
117.0698 13637.7 20
131.0489 3758.1 5
134.0963 5160.7 7
135.044 312466.9 470
143.049 226336.4 340
150.0913 7370.5 11
151.099 38370.7 57
159.0439 52530.7 79
161.0594 4316.2 6
171.044 198892.6 299
173.0595 82479.4 124
185.0957 4184 6
201.0544 664154.4 999
218.1177 3073.1 4
258.1485 2882.4 4
286.1436 7986.1 12
//
