ACCESSION: MSBNK-NaToxAq-NA000163
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2018.08.29
AUTHORS: Tobias Schulze, Hubert Schupke, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: NaToxAq - Natural Toxins and Drinking Water Quality - From Source to Tap (https://natoxaq.ku.dk)
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$EXACT_MASS: 285.1365
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50x2.1 mm, Phenomenex
AC$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
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 286.1441
MS$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 2.9.1
PK$SPLASH: splash10-014i-0900000000-004f30bf348cacf8b212
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.57
69.0696 C5H9+ 1 69.0699 -3.6
70.0649 C4H8N+ 1 70.0651 -2.64
77.0384 C6H5+ 1 77.0386 -2.14
79.0541 C6H7+ 1 79.0542 -1.64
81.0571 C5H7N+ 1 81.0573 -1.89
84.0807 C5H10N+ 1 84.0808 -0.9
86.0963 C5H12N+ 1 86.0964 -1.2
91.0542 C7H7+ 1 91.0542 -0.17
103.0542 C8H7+ 1 103.0542 -0.12
105.0335 C7H5O+ 1 105.0335 -0.17
105.0447 C6H5N2+ 1 105.0447 0.02
109.0525 C6H7NO+ 1 109.0522 2.72
112.0756 C6H10NO+ 1 112.0757 -0.56
115.0542 C9H7+ 1 115.0542 -0.56
117.0698 C9H9+ 1 117.0699 -1.03
122.0963 C8H12N+ 1 122.0964 -0.88
127.0543 C10H7+ 1 127.0542 0.63
129.0697 C10H9+ 1 129.0699 -1.29
131.0489 C9H7O+ 1 131.0491 -1.56
134.0965 C9H12N+ 1 134.0964 0.58
135.0439 C8H7O2+ 1 135.0441 -0.91
143.049 C10H7O+ 1 143.0491 -1.09
144.0531 C5H8N2O3+ 1 144.0529 0.88
145.0645 C10H9O+ 1 145.0648 -1.94
150.0913 C9H12NO+ 1 150.0913 -0.41
151.099 C9H13NO+ 1 151.0992 -1.13
155.0601 C10H7N2+ 1 155.0604 -1.81
159.0438 C10H7O2+ 1 159.0441 -1.46
161.0596 C10H9O2+ 1 161.0597 -0.62
171.0438 C11H7O2+ 1 171.0441 -1.45
172.0513 C11H8O2+ 1 172.0519 -3.57
173.0594 C11H9O2+ 1 173.0597 -1.52
201.0542 C12H9O3+ 1 201.0546 -2.2
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0541 2215.7 2
69.0696 60187.6 71
70.0649 2222.7 2
77.0384 18127.1 21
79.0541 18835.8 22
81.0571 6944.5 8
84.0807 10747.6 12
86.0963 8106.9 9
91.0542 3422.5 4
103.0542 28841.7 34
105.0335 18781.3 22
105.0447 11656.7 13
109.0525 1566.1 1
112.0756 7294.8 8
115.0542 835558.9 999
117.0698 21887.5 26
122.0963 7058.2 8
127.0543 3652.2 4
129.0697 1398.9 1
131.0489 4381 5
134.0965 2754.2 3
135.0439 206062.4 246
143.049 270144.2 322
144.0531 1872.6 2
145.0645 4633.1 5
150.0913 5273.2 6
151.099 10369.8 12
155.0601 12211.7 14
159.0438 41065.6 49
161.0596 1559.3 1
171.0438 89844.2 107
172.0513 2387.1 2
173.0594 19479 23
201.0542 46448.3 55
//
