MassBank Record: PR305695

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Acacetin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305695
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$SPLASH: splash10-0159-0090000000-e96dd0791d95396541ee
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  65.00103 5.0 5
  94.00173 5.0 5
  107.01241 17.0 17
  107.01787 9.0 9
  117.03681 9.0 9
  148.01988 6.0 6
  149.99226 6.0 6
  151.00221 41.0 41
  152.00526 7.0 7
  167.05647 10.0 10
  168.0507 6.0 6
  171.04185 19.0 19
  172.04973 10.0 10
  183.0403 12.0 12
  184.04729 8.0 8
  195.04031 11.0 11
  200.04761 12.0 12
  210.03946 7.0 7
  211.03944 50.0 50
  211.04678 13.0 13
  212.04276 11.0 11
  239.03416 46.0 46
  240.03963 63.0 63
  241.04201 10.0 10
  267.02213 10.0 10
  267.03183 12.0 12
  268.03674 1000.0 999
  269.03848 155.0 155
  270.03503 15.0 15
  270.0466 11.0 11
  283.05969 958.0 957
//