MassBank Record: PR305736

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Acacetin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305736
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$SPLASH: splash10-014i-0390000000-e6971fbb10066ea95204
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  63.02306 16.0 16
  83.01242 38.0 38
  94.00658 7.0 7
  107.01096 103.0 103
  107.01811 18.0 18
  108.01399 13.0 13
  117.03243 26.0 26
  120.0216 7.0 7
  121.99886 12.0 12
  130.03961 8.0 8
  147.0136 5.0 5
  148.01193 8.0 8
  148.02151 5.0 5
  149.99382 38.0 38
  151.00211 167.0 167
  152.00708 8.0 8
  158.03513 25.0 25
  167.0407 8.0 8
  167.05127 5.0 5
  168.05261 11.0 11
  168.0582 5.0 5
  171.04234 64.0 64
  172.04829 38.0 38
  183.03746 12.0 12
  183.04655 7.0 7
  184.04825 26.0 26
  184.05841 9.0 9
  185.05521 7.0 7
  195.0442 38.0 38
  196.04956 34.0 34
  198.02228 5.0 5
  198.03056 11.0 11
  199.03517 12.0 12
  200.04996 25.0 25
  201.05212 10.0 10
  211.03987 191.0 191
  212.04634 68.0 68
  213.04761 10.0 10
  223.03529 8.0 8
  224.04758 8.0 8
  224.06059 5.0 5
  239.03275 227.0 227
  240.04102 201.0 201
  241.04228 45.0 45
  267.026 90.0 90
  268.03632 1000.0 999
  269.04022 151.0 151
  270.03592 16.0 16
  270.05002 10.0 10
  283.06384 5.0 5
//