ACCESSION: MSBNK-NaToxAq-NA000935
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2019.07.31
AUTHORS: Tobias Schulze, Vaidotas Kisielius, Xiaomeng Liang, Mulatu Yohannes Nanusha, Martin Krauss, Helmholtz Centre for Environmental Research GmbH - UFZ, Leipzig, Germany and University of Copenhagen (UCPH), Denmark
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 7

CH$NAME: Alpinetin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₆H₁₄O₄
CH$EXACT_MASS: 270.0892
CH$SMILES: COC1=C2C(=O)CC(OC2=CC(=C1)O)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3
CH$LINK: INCHIKEY QQQCWVDPMPFUGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4053302
CH$LINK: COMPTOX DTXSID30398801

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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.230 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0493
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0965
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 2.12.0

PK$SPLASH: splash10-01b9-0960000000-ad3bf8c269ead8961fba
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.0543 C7H7+ 1 91.0542 0.84
  103.0543 C8H7+ 1 103.0542 0.49
  131.0492 C9H7O+ 1 131.0491 0.26
  152.0105 C7H4O4+ 1 152.0104 0.84
  165.0552 C9H9O3+ 1 165.0546 3.58
  167.0338 C8H7O4+ 1 167.0339 -0.25
  169.0649 C12H9O+ 1 169.0648 0.5
  171.0802 C12H11O+ 1 171.0804 -1.2
  197.0596 C13H9O2+ 1 197.0597 -0.33
  201.0911 C13H13O2+ 1 201.091 0.26
  203.1066 C13H15O2+ 1 203.1067 -0.08
  225.0916 C15H13O2+ 1 225.091 2.52
  227.1065 C15H15O2+ 1 227.1067 -0.52
  229.0861 C14H13O3+ 1 229.0859 0.99
  239.0699 C15H11O3+ 1 239.0703 -1.66
  253.0862 C16H13O3+ 1 253.0859 1.09
  271.0966 C16H15O4+ 1 271.0965 0.53
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  91.0543 9838.4 1
  103.0543 19086.8 2
  131.0492 389491.9 55
  152.0105 18499.6 2
  165.0552 9874.9 1
  167.0338 7071055 999
  169.0649 8926.2 1
  171.0802 7392.7 1
  197.0596 9887.7 1
  201.0911 13276.8 1
  203.1066 36584.1 5
  225.0916 12422.1 1
  227.1065 10773.3 1
  229.0861 639587.6 90
  239.0699 14792.6 2
  253.0862 96573.1 13
  271.0966 4375955 618
//