MassBank Record: NA001059

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Alpinetin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+

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

ACCESSION: NA001059
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
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 10.235 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 271.0964
MS$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$SPLASH: splash10-014i-0900000000-a2c24ceeae8d4b24c61e
PK$ANNOTATION: 55.0178 C3H3O+ 1 55.0178 -1.4
  68.997 C3HO2+ 1 68.9971 -0.97
  79.0542 C6H7+ 1 79.0542 0.21
  91.0542 C7H7+ 1 91.0542 -0.59
  99.0441 C5H7O2+ 1 99.0441 0.01
  103.0542 C8H7+ 1 103.0542 -0.62
  107.0492 C7H7O+ 1 107.0491 0.42
  111.044 C6H7O2+ 1 111.0441 -0.56
  124.0154 C6H4O3+ 1 124.0155 -1.11
  125.0239 C6H5O3+ 1 125.0233 4.87
  131.049 C9H7O+ 1 131.0491 -0.74
  137.0595 C8H9O2+ 1 137.0597 -1.48
  139.0391 C7H7O3+ 1 139.039 0.69
  152.0104 C7H4O4+ 1 152.0104 -0.27
  167.0338 C8H7O4+ 1 167.0339 -0.46
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  55.0178 6435 2
  68.997 35771.2 11
  79.0542 16998 5
  91.0542 48879.5 16
  99.0441 15759.3 5
  103.0542 278613.8 91
  107.0492 12942.8 4
  111.044 27184.2 8
  124.0154 71215.6 23
  125.0239 4293.4 1
  131.049 361153.6 119
  137.0595 11393.8 3
  139.0391 16836.8 5
  152.0104 180692.9 59
  167.0338 3028480.2 999
//