ACCESSION: MSBNK-LCSB-LU109602
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1096
COMMENT: DATASET 20200303_ENTACT_RP_MIX499
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9267
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9266
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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=CC=C2OCOC2=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$LINK: CHEMSPIDER
553590
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 30
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.758 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35208201.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0udr-0190000000-844789ab4c3d12425a90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
69.0698 C5H9+ 1 69.0699 -1.1
84.0808 C5H10N+ 1 84.0808 -0.18
86.0964 C5H12N+ 1 86.0964 -0.56
112.0756 C6H10NO+ 1 112.0757 -0.65
114.0913 C6H12NO+ 1 114.0913 -0.49
115.0538 C9H7+ 1 115.0542 -3.94
134.0963 C9H12N+ 1 134.0964 -1.07
135.044 C8H7O2+ 1 135.0441 -0.59
143.0492 C10H7O+ 1 143.0491 0.09
150.0912 C9H12NO+ 1 150.0913 -0.66
151.0991 C9H13NO+ 1 151.0992 -0.33
159.044 C10H7O2+ 1 159.0441 -0.39
161.0598 C10H9O2+ 1 161.0597 0.32
171.044 C11H7O2+ 1 171.0441 -0.6
173.0597 C11H9O2+ 1 173.0597 -0.21
175.0754 C11H11O2+ 1 175.0754 0.35
185.0964 C13H13O+ 1 185.0961 1.78
201.0545 C12H9O3+ 2 201.0546 -0.66
203.0703 C12H11O3+ 2 203.0703 0.3
215.1068 C14H15O2+ 1 215.1067 0.46
218.1179 C13H16NO2+ 1 218.1176 1.73
232.1329 C14H18NO2+ 1 232.1332 -1.19
258.1489 C16H20NO2+ 1 258.1489 -0.02
286.1436 C17H20NO3+ 1 286.1438 -0.62
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
69.0698 276447 17
84.0808 559690.4 34
86.0964 483390.7 29
112.0756 1195128.2 73
114.0913 28252.7 1
115.0538 120610.8 7
134.0963 35154.5 2
135.044 2531747.2 155
143.0492 147290.5 9
150.0912 113144.7 6
151.0991 223340 13
159.044 91777.4 5
161.0598 45458.5 2
171.044 277673 17
173.0597 443862.9 27
175.0754 19432 1
185.0964 70500.2 4
201.0545 16242250 999
203.0703 48461.6 2
215.1068 105122.2 6
218.1179 28878.6 1
232.1329 18388.1 1
258.1489 21837.6 1
286.1436 9498831 584
//
