MassBank Record: NA001933

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Alpinetin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NA001933
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 80%; 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: 270.0892000000000052750692702829837799072265625
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$LINK: COMPTOX DTXSID30398801
CH$LINK: INCHIKEY QQQCWVDPMPFUGF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:4053302

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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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, 95/5/0 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.226 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 217.0495
MS$FOCUSED_ION: PRECURSOR_M/Z 271.0965
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.12.0

PK$SPLASH: splash10-014i-0900000000-3b84b7bf32c74066fda7
PK$ANNOTATION: 103.0543 C8H7+ 1 103.0542 0.58
  131.0492 C9H7O+ 1 131.0491 0.63
  152.0106 C7H4O4+ 1 152.0104 0.97
  165.0548 C9H9O3+ 1 165.0546 0.96
  167.034 C8H7O4+ 1 167.0339 0.64
  169.0645 C12H9O+ 1 169.0648 -1.5
  171.0803 C12H11O+ 1 171.0804 -0.67
  197.0604 C13H9O2+ 1 197.0597 3.74
  201.0912 C13H13O2+ 1 201.091 0.92
  203.107 C13H15O2+ 1 203.1067 1.88
  211.0757 C14H11O2+ 1 211.0754 1.61
  225.091 C15H13O2+ 1 225.091 -0.09
  227.1068 C15H15O2+ 1 227.1067 0.77
  229.0861 C14H13O3+ 1 229.0859 0.72
  239.0705 C15H11O3+ 1 239.0703 0.79
  253.0862 C16H13O3+ 1 253.0859 1.18
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  103.0543 11391 3
  131.0492 154898.9 53
  152.0106 7720.5 2
  165.0548 3364.9 1
  167.034 2903832.8 999
  169.0645 2947.7 1
  171.0803 3421.1 1
  197.0604 4116.1 1
  201.0912 5515.8 1
  203.107 13917.7 4
  211.0757 3808.1 1
  225.091 4699.4 1
  227.1068 5506.5 1
  229.0861 255536.8 87
  239.0705 6107.8 2
  253.0862 33907.5 11
//