ACCESSION: MSBNK-NaToxAq-NA000166
RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 140%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140 % (nominal)
AC$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 11.797 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$SPLASH: splash10-014i-2900000000-196dce6a29658f6577ee
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  67.054 C5H7+ 1 67.0542 -4.09
  75.0226 C6H3+ 1 75.0229 -4.52
  77.0383 C6H5+ 1 77.0386 -3.87
  79.0539 C6H7+ 1 79.0542 -3.64
  80.0492 C5H6N+ 1 80.0495 -3.74
  81.0571 C5H7N+ 1 81.0573 -3.03
  84.0805 C5H10N+ 1 84.0808 -2.9
  86.0962 C5H12N+ 1 86.0964 -2.11
  87.0225 C7H3+ 1 87.0229 -4.42
  89.0384 C7H5+ 1 89.0386 -2
  91.0541 C7H7+ 1 91.0542 -1.88
  95.049 C6H7O+ 1 95.0491 -1.83
  101.0386 C8H5+ 1 101.0386 0.3
  102.046 C8H6+ 1 102.0464 -3.48
  103.0541 C8H7+ 1 103.0542 -1.58
  105.0333 C7H5O+ 1 105.0335 -1.52
  105.0446 C6H5N2+ 1 105.0447 -1.62
  114.0461 C9H6+ 1 114.0464 -2.48
  115.054 C9H7+ 1 115.0542 -1.93
  116.0618 C9H8+ 1 116.0621 -2.32
  122.0964 C8H12N+ 1 122.0964 0.05
  127.0537 C10H7+ 1 127.0542 -3.77
  129.0443 C8H5N2+ 1 129.0447 -3.58
  135.0438 C8H7O2+ 1 135.0441 -2.09
  143.0487 C10H7O+ 1 143.0491 -3.35
  155.0598 C10H7N2+ 1 155.0604 -3.86
  171.0442 C11H7O2+ 1 171.0441 0.8
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  67.054 3536.3 2
  75.0226 6211.8 5
  77.0383 85099.2 70
  79.0539 13641.8 11
  80.0492 9299.6 7
  81.0571 3210.1 2
  84.0805 5236.6 4
  86.0962 2958 2
  87.0225 2546.7 2
  89.0384 191637.1 159
  91.0541 21297.7 17
  95.049 10388.9 8
  101.0386 4177.2 3
  102.046 2623.3 2
  103.0541 28259.5 23
  105.0333 20987.3 17
  105.0446 63323.1 52
  114.0461 7136.6 5
  115.054 1201174.8 999
  116.0618 3413 2
  122.0964 3611.6 3
  127.0537 2342.4 1
  129.0443 5603.3 4
  135.0438 22442.5 18
  143.0487 14640.8 12
  155.0598 3688.6 3
  171.0442 2421.2 2
//