ACCESSION: MSBNK-LCSB-LU109606
RECORD_TITLE: Piperine; LC-ESI-QFT; MS2; CE: 90; 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 9199
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9197
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 35609723.5
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$SPLASH: splash10-014i-1900000000-c11ac6dce101dabd72c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.05
  53.0386 C4H5+ 1 53.0386 0.26
  55.0179 C3H3O+ 1 55.0178 0.43
  55.0543 C4H7+ 1 55.0542 0.56
  56.0495 C3H6N+ 1 56.0495 -0.2
  63.0227 C5H3+ 1 63.0229 -3.95
  65.0385 C5H5+ 1 65.0386 -1.08
  67.0542 C5H7+ 1 67.0542 -0.71
  69.0698 C5H9+ 1 69.0699 -0.66
  70.0287 C3H4NO+ 1 70.0287 -1.18
  70.0651 C4H8N+ 1 70.0651 -0.86
  77.0385 C6H5+ 1 77.0386 -0.65
  79.0542 C6H7+ 1 79.0542 -0.4
  80.0494 C5H6N+ 1 80.0495 -0.37
  81.0573 C5H7N+ 1 81.0573 0
  84.0808 C5H10N+ 1 84.0808 0.1
  86.0964 C5H12N+ 1 86.0964 -0.11
  89.0385 C7H5+ 1 89.0386 -0.45
  91.0542 C7H7+ 1 91.0542 0.09
  94.0413 C6H6O+ 1 94.0413 -0.01
  94.0652 C6H8N+ 1 94.0651 0.66
  95.0491 C6H7O+ 1 95.0491 0.02
  103.0542 C8H7+ 1 103.0542 -0.1
  105.0335 C7H5O+ 1 105.0335 0.06
  107.0491 C7H7O+ 1 107.0491 -0.78
  112.0758 C6H10NO+ 1 112.0757 1.19
  114.0462 C9H6+ 1 114.0464 -1.48
  115.0542 C9H7+ 1 115.0542 -0.36
  116.062 C9H8+ 1 116.0621 -0.78
  117.0332 C8H5O+ 1 117.0335 -2.22
  117.0698 C9H9+ 1 117.0699 -0.6
  122.0964 C8H12N+ 1 122.0964 -0.49
  127.054 C10H7+ 1 127.0542 -1.99
  129.0698 C10H9+ 1 129.0699 -0.79
  131.0492 C9H7O+ 1 131.0491 0.51
  133.0649 C9H9O+ 1 133.0648 0.78
  134.0963 C9H12N+ 1 134.0964 -0.72
  135.044 C8H7O2+ 1 135.0441 -0.36
  136.0756 C8H10NO+ 1 136.0757 -0.94
  143.0491 C10H7O+ 1 143.0491 -0.02
  145.0648 C10H9O+ 1 145.0648 -0.08
  150.0915 C9H12NO+ 1 150.0913 0.97
  151.0993 C9H13NO+ 1 151.0992 0.88
  159.044 C10H7O2+ 1 159.0441 -0.2
  161.0593 C10H9O2+ 1 161.0597 -2.72
  171.044 C11H7O2+ 1 171.0441 -0.16
  172.0516 C11H8O2+ 1 172.0519 -1.91
  173.0597 C11H9O2+ 1 173.0597 -0.03
  201.0545 C12H9O3+ 2 201.0546 -0.51
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  53.0022 146489.3 7
  53.0386 186071.1 9
  55.0179 103407.4 5
  55.0543 26844.6 1
  56.0495 51924.5 2
  63.0227 33789.3 1
  65.0385 136470.8 7
  67.0542 112288.8 5
  69.0698 682795.9 35
  70.0287 24607.5 1
  70.0651 52524.6 2
  77.0385 343639.3 17
  79.0542 625702.6 32
  80.0494 116554.1 6
  81.0573 168139.7 8
  84.0808 195475.5 10
  86.0964 132067.8 6
  89.0385 346893.2 17
  91.0542 207537.1 10
  94.0413 20889.3 1
  94.0652 42255.4 2
  95.0491 682520.2 35
  103.0542 718429 37
  105.0335 420820.8 21
  107.0491 22172.4 1
  112.0758 28033 1
  114.0462 34162.8 1
  115.0542 19306486 999
  116.062 28466.4 1
  117.0332 75520.6 3
  117.0698 219827.8 11
  122.0964 127122.8 6
  127.054 80314.5 4
  129.0698 32836.2 1
  131.0492 67390.1 3
  133.0649 28195.2 1
  134.0963 62043.9 3
  135.044 2235747.2 115
  136.0756 20255.4 1
  143.0491 2684246 138
  145.0648 117803.4 6
  150.0915 74191.9 3
  151.0993 68022.4 3
  159.044 369775.6 19
  161.0593 31361.7 1
  171.044 527387.2 27
  172.0516 30255.9 1
  173.0597 103322.4 5
  201.0545 133287.7 6
//