MassBank Record: PR305763

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Acacetin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305763
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$SPLASH: splash10-014i-0390000000-6460194b1f5cf0b87923
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  63.02288 9.0 9
  65.00191 11.0 11
  83.0144 21.0 21
  83.01899 6.0 6
  107.01286 141.0 141
  108.01935 10.0 10
  117.03362 19.0 19
  123.47063 6.0 6
  131.04555 8.0 8
  132.01704 5.0 5
  135.00638 7.0 7
  141.03435 6.0 6
  147.00418 6.0 6
  148.01456 22.0 22
  149.99074 14.0 14
  149.99988 12.0 12
  151.00308 213.0 213
  152.00372 15.0 15
  155.045 6.0 6
  155.05902 11.0 11
  156.056 10.0 10
  158.0439 8.0 8
  159.04478 6.0 6
  166.04472 9.0 9
  167.04961 27.0 27
  168.05417 13.0 13
  168.06403 10.0 10
  170.03917 18.0 18
  171.04414 76.0 76
  171.05539 7.0 7
  172.05042 46.0 46
  173.05803 10.0 10
  183.04581 34.0 34
  184.01794 7.0 7
  184.04984 34.0 34
  185.04987 16.0 16
  195.04532 27.0 27
  196.05057 48.0 48
  198.02411 7.0 7
  199.03824 21.0 21
  200.04732 48.0 48
  201.04716 12.0 12
  211.03937 183.0 183
  212.04498 68.0 68
  212.05252 19.0 19
  223.03911 11.0 11
  223.04768 7.0 7
  224.04259 12.0 12
  239.03412 239.0 239
  240.04236 244.0 244
  241.03499 12.0 12
  241.04552 27.0 27
  242.04131 7.0 7
  267.03015 75.0 75
  268.03635 1000.0 999
  269.03995 153.0 153
  270.04163 37.0 37
  283.05569 8.0 8
//