ACCESSION: MSBNK-NaToxAq-NA001936
RECORD_TITLE: Alpinetin; LC-ESI-ITFT; MS2; CE: 125%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 125 % (nominal)
AC$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 10.226 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: 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$SPLASH: splash10-0g6r-9700000000-8041265e979a1eb0610c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.015 C4H2+ 1 50.0151 -2.12
  53.0384 C4H5+ 1 53.0386 -2.98
  55.0177 C3H3O+ 1 55.0178 -1.77
  65.0385 C5H5+ 1 65.0386 -0.9
  67.0178 C4H3O+ 1 67.0178 -0.43
  68.0257 C4H4O+ 1 68.0257 -0.22
  68.9971 C3HO2+ 1 68.9971 -0.34
  71.0126 C3H3O2+ 1 71.0128 -2.43
  77.0386 C6H5+ 1 77.0386 0.04
  78.01 C5H2O+ 1 78.01 0
  79.0179 C5H3O+ 1 79.0178 0.32
  79.0542 C6H7+ 1 79.0542 -0.76
  81.0335 C5H5O+ 1 81.0335 -0.47
  91.0542 C7H7+ 1 91.0542 -0.16
  95.0127 C5H3O2+ 1 95.0128 -1.08
  95.0491 C6H7O+ 1 95.0491 -0.21
  96.0205 C5H4O2+ 1 96.0206 -0.43
  97.0282 C5H5O2+ 1 97.0284 -2.07
  99.044 C5H7O2+ 1 99.0441 -0.7
  102.0464 C8H6+ 1 102.0464 -0.25
  103.0542 C8H7+ 1 103.0542 -0.31
  109.0287 C6H5O2+ 1 109.0284 3.08
  111.0077 C5H3O3+ 1 111.0077 0.22
  111.044 C6H7O2+ 1 111.0441 -0.13
  115.0543 C9H7+ 1 115.0542 1.05
  124.0155 C6H4O3+ 1 124.0155 -0.37
  131.0498 C9H7O+ 1 131.0491 4.82
  137.0237 C7H5O3+ 1 137.0233 2.58
  152.0104 C7H4O4+ 1 152.0104 -0.23
  165.0697 C13H9+ 1 165.0699 -0.87
  167.034 C8H7O4+ 1 167.0339 0.64
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  50.015 163148.5 219
  53.0384 13764.4 18
  55.0177 6221.2 8
  65.0385 15215 20
  67.0178 84748.6 113
  68.0257 116308.4 156
  68.9971 395718 532
  71.0126 11166 15
  77.0386 251546.3 338
  78.01 165402.3 222
  79.0179 24557.5 33
  79.0542 25816 34
  81.0335 56137.2 75
  91.0542 46603.7 62
  95.0127 11894.1 15
  95.0491 39749.5 53
  96.0205 291365.4 391
  97.0282 8636.2 11
  99.044 9559.2 12
  102.0464 15927.3 21
  103.0542 393167.8 528
  109.0287 4769.7 6
  111.0077 60933 81
  111.044 15794.6 21
  115.0543 7019.9 9
  124.0155 742703.3 999
  131.0498 8450.1 11
  137.0237 6577.3 8
  152.0104 133319.3 179
  165.0697 6077.2 8
  167.034 45458.9 61
//