ACCESSION: MSBNK-NaToxAq-NA000161
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-a98dc0747c40dc90fbe1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.0539 C5H7+ 1 67.0542 -4.85
  69.0696 C5H9+ 1 69.0699 -4.15
  70.0648 C4H8N+ 1 70.0651 -4.71
  77.0384 C6H5+ 1 77.0386 -2.14
  79.0541 C6H7+ 1 79.0542 -2.03
  81.0571 C5H7N+ 1 81.0573 -2.45
  84.0807 C5H10N+ 1 84.0808 -1.35
  86.0963 C5H12N+ 1 86.0964 -1.64
  91.054 C7H7+ 1 91.0542 -2.69
  103.0542 C8H7+ 1 103.0542 -0.72
  105.0334 C7H5O+ 1 105.0335 -1.04
  105.0446 C6H5N2+ 1 105.0447 -1.29
  112.0756 C6H10NO+ 1 112.0757 -1.04
  115.0541 C9H7+ 1 115.0542 -1.22
  116.0575 C4H8N2O2+ 1 116.058 -4.62
  117.0697 C9H9+ 1 117.0699 -1.68
  122.0963 C8H12N+ 1 122.0964 -1.19
  127.0543 C10H7+ 1 127.0542 0.69
  129.0702 C10H9+ 1 129.0699 2.14
  131.0491 C9H7O+ 1 131.0491 -0.63
  134.0963 C9H12N+ 1 134.0964 -0.79
  135.0439 C8H7O2+ 1 135.0441 -1.47
  143.0489 C10H7O+ 1 143.0491 -1.73
  144.053 C5H8N2O3+ 1 144.0529 0.46
  145.0644 C10H9O+ 1 145.0648 -2.36
  150.0911 C9H12NO+ 1 150.0913 -1.43
  151.0988 C9H13NO+ 1 151.0992 -2.24
  155.0601 C10H7N2+ 1 155.0604 -1.91
  159.0437 C10H7O2+ 1 159.0441 -2.13
  171.0437 C11H7O2+ 1 171.0441 -2.17
  173.0593 C11H9O2+ 1 173.0597 -2.49
  201.0541 C12H9O3+ 1 201.0546 -2.81
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  67.0539 4081 4
  69.0696 120738.5 124
  70.0648 3250.7 3
  77.0384 13715.9 14
  79.0541 17059.4 17
  81.0571 8318.1 8
  84.0807 25363.1 26
  86.0963 16070.1 16
  91.054 4384.2 4
  103.0542 27569.4 28
  105.0334 16234.9 16
  105.0446 5511.7 5
  112.0756 25535.2 26
  115.0541 972088.2 999
  116.0575 4989.2 5
  117.0697 37999.1 39
  122.0963 11216.3 11
  127.0543 5299.7 5
  129.0702 2199.9 2
  131.0491 7563.7 7
  134.0963 5506.7 5
  135.0439 384867.5 395
  143.0489 513844.7 528
  144.053 2989.2 3
  145.0644 9383.6 9
  150.0911 7603.7 7
  151.0988 33138.9 34
  155.0601 17805 18
  159.0437 93190.9 95
  171.0437 238542.9 245
  173.0593 64637.2 66
  201.0541 216367.2 222
//