ACCESSION: MSBNK-NaToxAq-NA000159
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-0gic-0920000000-ec352c57563eb8c095d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.17
69.0696 C5H9+ 1 69.0699 -3.82
70.065 C4H8N+ 1 70.0651 -2.31
77.0385 C6H5+ 1 77.0386 -0.95
79.0541 C6H7+ 1 79.0542 -2.12
81.0571 C5H7N+ 1 81.0573 -2.17
84.0806 C5H10N+ 1 84.0808 -1.71
86.0963 C5H12N+ 1 86.0964 -1.2
91.054 C7H7+ 1 91.0542 -2.27
103.0542 C8H7+ 1 103.0542 -0.27
105.0333 C7H5O+ 1 105.0335 -1.84
109.0519 C6H7NO+ 1 109.0522 -3.29
112.0756 C6H10NO+ 1 112.0757 -0.84
115.0541 C9H7+ 1 115.0542 -1.03
116.0578 C4H8N2O2+ 1 116.058 -1.99
117.0697 C9H9+ 1 117.0699 -1.62
122.0963 C8H12N+ 1 122.0964 -0.69
127.0537 C10H7+ 1 127.0542 -3.99
129.0695 C10H9+ 1 129.0699 -2.7
131.049 C9H7O+ 1 131.0491 -0.98
134.0962 C9H12N+ 1 134.0964 -1.36
135.0439 C8H7O2+ 1 135.0441 -1.25
143.0489 C10H7O+ 1 143.0491 -1.41
145.0644 C10H9O+ 1 145.0648 -2.47
150.0913 C9H12NO+ 1 150.0913 -0.41
151.0989 C9H13NO+ 1 151.0992 -1.84
155.0601 C10H7N2+ 1 155.0604 -1.52
159.0437 C10H7O2+ 1 159.0441 -1.94
161.0595 C10H9O2+ 1 161.0597 -1.09
171.0437 C11H7O2+ 1 171.0441 -1.81
172.0525 C11H8O2+ 1 172.0519 3.61
173.0593 C11H9O2+ 1 173.0597 -2.14
185.0956 C13H13O+ 1 185.0961 -2.4
201.0541 C12H9O3+ 1 201.0546 -2.43
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
67.0539 7824.8 7
69.0696 208822.2 203
70.065 5815.9 5
77.0385 5299 5
79.0541 13556.5 13
81.0571 9607 9
84.0806 48449.2 47
86.0963 39454.1 38
91.054 3027 2
103.0542 19676.4 19
105.0333 7034.3 6
109.0519 4656.7 4
112.0756 87607.9 85
115.0541 1025931.4 999
116.0578 3438.9 3
117.0697 55263.3 53
122.0963 11015.3 10
127.0537 6456 6
129.0695 3681.4 3
131.049 10968 10
134.0962 12162.4 11
135.0439 719645.3 700
143.0489 787541.8 766
145.0644 23115 22
150.0913 10267.2 9
151.0989 75757.6 73
155.0601 21035.5 20
159.0437 169360.4 164
161.0595 5229.9 5
171.0437 541896.3 527
172.0525 3945.5 3
173.0593 165253.4 160
185.0956 3995.2 3
201.0541 864232.6 841
//
