ACCESSION: MSBNK-UFZ-WANA4113213166PH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 11.786 min
MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14650078
MS$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$SPLASH: splash10-0gic-0920000000-cbac58b8a2f4dc3a5ff5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0695 C5H9+ 1 69.0699 -4.83
70.0649 C4H8N+ 1 70.0651 -3.37
77.0384 C6H5+ 1 77.0386 -2.29
79.0539 C6H7+ 1 79.0542 -3.54
81.057 C5H7N+ 1 81.0573 -3.67
84.0805 C5H10N+ 1 84.0808 -3.33
86.0962 C5H12N+ 1 86.0964 -2.9
91.0538 C7H7+ 1 91.0542 -4.17
103.054 C8H7+ 1 103.0542 -2.37
105.0331 C7H5O+ 1 105.0335 -3.92
112.0754 C6H10NO+ 1 112.0757 -2.76
115.0539 C9H7+ 1 115.0542 -2.86
117.0695 C9H9+ 1 117.0699 -3.39
122.0961 C8H12N+ 1 122.0964 -2.36
129.0693 C10H9+ 1 129.0699 -4.22
131.0488 C9H7O+ 1 131.0491 -2.46
134.0961 C9H12N+ 1 134.0964 -2.77
135.0437 C8H7O2+ 1 135.0441 -2.64
143.0488 C10H7O+ 1 143.0491 -2.72
145.0642 C10H9O+ 1 145.0648 -3.74
150.0911 C9H12NO+ 1 150.0913 -1.57
151.0987 C9H13NO+ 1 151.0992 -2.98
159.0436 C10H7O2+ 1 159.0441 -2.96
161.0594 C10H9O2+ 1 161.0597 -2.07
171.0436 C11H7O2+ 1 171.0441 -2.63
172.0524 C11H8O2+ 1 172.0519 2.8
173.0592 C11H9O2+ 1 173.0597 -2.95
185.0955 C13H13O+ 1 185.0961 -3.03
201.054 C12H9O3+ 1 201.0546 -2.84
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
69.0695 208822.2 203
70.0649 5815.9 5
77.0384 5299 5
79.0539 13556.5 13
81.057 9607 9
84.0805 48449.2 47
86.0962 39454.1 38
91.0538 3027 2
103.054 19676.4 19
105.0331 7034.3 6
112.0754 87607.9 85
115.0539 1025931.4 999
117.0695 55263.3 53
122.0961 11015.3 10
129.0693 3681.4 3
131.0488 10968 10
134.0961 12162.4 11
135.0437 719645.3 700
143.0488 787541.8 766
145.0642 23115 22
150.0911 10267.2 9
151.0987 75757.6 73
159.0436 169360.4 164
161.0594 5229.9 5
171.0436 541896.3 527
172.0524 3945.5 3
173.0592 165253.4 160
185.0955 3995.2 3
201.054 864232.6 841
//
