MassBank Record: PR305743

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Acacetin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305743
RECORD_TITLE: Acacetin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: acacetin
CH$COMPOUND_CLASS: 4'-O-methylated flavonoids
CH$FORMULA: C16H12O5
CH$EXACT_MASS: 284.26699999999999590727384202182292938232421875
CH$SMILES: COC1=CC=C(C=C1)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-UHFFFAOYSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.367567
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 283.06119704783
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03yi-2910000000-a051d8ced6bda98a2a07
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  63.02241 632.0 631
  72.32901 39.0 39
  78.01153 76.0 76
  83.01149 222.0 222
  83.01687 98.0 98
  84.01785 48.0 48
  89.10466 46.0 46
  91.01978 68.0 68
  91.99133 41.0 41
  92.02496 68.0 68
  94.00578 115.0 115
  95.00388 61.0 61
  101.03952 85.0 85
  104.02259 59.0 59
  107.01416 137.0 137
  107.022 65.0 65
  108.01296 50.0 50
  108.01981 122.0 122
  108.02538 59.0 59
  115.05761 41.0 41
  116.02518 170.0 170
  117.03249 1000.0 999
  118.03436 96.0 96
  119.01421 48.0 48
  122.00186 100.0 100
  127.05242 87.0 87
  129.02795 39.0 39
  130.03859 50.0 50
  132.02026 68.0 68
  132.98593 44.0 44
  133.02705 52.0 52
  139.05396 50.0 50
  140.02184 50.0 50
  142.036 122.0 122
  145.02864 174.0 174
  151.0032 44.0 44
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  154.04021 44.0 44
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  155.05292 150.0 150
  156.04858 44.0 44
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  167.05072 153.0 153
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  168.06029 78.0 78
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  171.05164 89.0 89
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  182.03075 135.0 135
  182.04062 52.0 52
  183.04013 556.0 555
  183.05267 94.0 94
  184.03885 72.0 72
  184.05116 153.0 153
  185.03914 44.0 44
  185.05063 54.0 54
  195.05254 44.0 44
  196.05527 48.0 48
  199.03651 102.0 102
  199.0455 50.0 50
  210.03082 227.0 227
  211.02347 59.0 59
  211.03926 309.0 309
  212.04347 216.0 216
  238.0267 44.0 44
  239.02402 39.0 39
  239.03741 70.0 70
//