ACCESSION: MSBNK-UFZ-WANA4113237762PH
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-014l-0900000000-12791cc833b7d30356fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0383 C6H5+ 1 77.0386 -3.48
  79.054 C6H7+ 1 79.0542 -3.44
  81.057 C5H7N+ 1 81.0573 -3.95
  84.0805 C5H10N+ 1 84.0808 -2.96
  86.0961 C5H12N+ 1 86.0964 -3.34
  91.0538 C7H7+ 1 91.0542 -4.59
  103.0539 C8H7+ 1 103.0542 -2.82
  105.0332 C7H5O+ 1 105.0335 -3.12
  112.0754 C6H10NO+ 1 112.0757 -2.97
  115.0539 C9H7+ 1 115.0542 -3.05
  117.0695 C9H9+ 1 117.0699 -3.46
  122.0961 C8H12N+ 1 122.0964 -2.86
  127.0541 C10H7+ 1 127.0542 -0.87
  129.07 C10H9+ 1 129.0699 0.63
  131.0489 C9H7O+ 1 131.0491 -2.11
  134.0961 C9H12N+ 1 134.0964 -2.2
  135.0437 C8H7O2+ 1 135.0441 -2.87
  143.0487 C10H7O+ 1 143.0491 -3.04
  145.0643 C10H9O+ 1 145.0648 -3.64
  150.091 C9H12NO+ 1 150.0913 -2.59
  151.0987 C9H13NO+ 1 151.0992 -3.39
  159.0436 C10H7O2+ 1 159.0441 -3.16
  171.0435 C11H7O2+ 1 171.0441 -2.99
  173.0591 C11H9O2+ 1 173.0597 -3.3
  201.054 C12H9O3+ 1 201.0546 -3.22
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  77.0383 13715.9 14
  79.054 17059.4 17
  81.057 8318.1 8
  84.0805 25363.1 26
  86.0961 16070.1 16
  91.0538 4384.2 4
  103.0539 27569.4 28
  105.0332 16234.9 16
  112.0754 25535.2 26
  115.0539 972088.2 999
  117.0695 37999.1 39
  122.0961 11216.3 11
  127.0541 5299.7 5
  129.07 2199.9 2
  131.0489 7563.7 7
  134.0961 5506.7 5
  135.0437 384867.5 395
  143.0487 513844.7 528
  145.0643 9383.6 9
  150.091 7603.7 7
  151.0987 33138.9 34
  159.0436 93190.9 95
  171.0435 238542.9 245
  173.0591 64637.2 66
  201.054 216367.2 222
//