MassBank Record: NA001057

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Alpinetin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+

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

ACCESSION: NA001057
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-014i-0900000000-b8354bb892622d41b2df
PK$ANNOTATION: 55.0177 C3H3O+ 1 55.0178 -2.16
  68.9971 C3HO2+ 1 68.9971 -0.75
  79.0543 C6H7+ 1 79.0542 1.17
  91.0542 C7H7+ 1 91.0542 -0.5
  99.0437 C5H7O2+ 1 99.0441 -4.07
  103.0542 C8H7+ 1 103.0542 -0.25
  105.0336 C7H5O+ 1 105.0335 0.57
  107.0491 C7H7O+ 1 107.0491 0.06
  111.0437 C6H7O2+ 1 111.0441 -3.17
  124.0153 C6H4O3+ 1 124.0155 -1.61
  131.0491 C9H7O+ 1 131.0491 -0.39
  137.0594 C8H9O2+ 1 137.0597 -2.48
  139.0389 C7H7O3+ 1 139.039 -0.85
  152.0104 C7H4O4+ 1 152.0104 0.03
  165.0547 C9H9O3+ 1 165.0546 0.49
  167.0339 C8H7O4+ 1 167.0339 -0.09
  229.0853 C14H13O3+ 1 229.0859 -2.77
  271.0964 C16H15O4+ 1 271.0965 -0.35
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  55.0177 4650.7 1
  68.9971 5700.6 2
  79.0543 6507.3 2
  91.0542 30948.3 12
  99.0437 3731.9 1
  103.0542 93110.2 37
  105.0336 4627.3 1
  107.0491 7030.1 2
  111.0437 4522.7 1
  124.0153 8571.7 3
  131.0491 318861.1 127
  137.0594 7048.9 2
  139.0389 4698.4 1
  152.0104 36939 14
  165.0547 6609.3 2
  167.0339 2489035.2 999
  229.0853 6717.2 2
  271.0964 21102 8
//