MassBank Record: PR305716

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Acacetin; LC-ESI-QTOF; MS2

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

ACCESSION: PR305716
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$SPLASH: splash10-02u0-1920000000-2dff78aa5944ad30c675
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  63.02234 465.0 465
  65.00413 201.0 201
  83.01192 68.0 68
  84.01922 84.0 84
  91.0192 84.0 84
  94.00174 125.0 125
  99.52747 71.0 71
  102.75432 60.0 60
  106.00156 49.0 49
  107.012 168.0 168
  116.0259 291.0 291
  117.03296 848.0 847
  117.04158 220.0 220
  119.01435 68.0 68
  127.05471 52.0 52
  130.03915 54.0 54
  131.04948 49.0 49
  132.01382 57.0 57
  135.01122 62.0 62
  138.04837 90.0 90
  139.05199 68.0 68
  141.02499 71.0 71
  141.03612 65.0 65
  143.04163 54.0 54
  150.99651 49.0 49
  151.00334 65.0 65
  154.03632 73.0 73
  154.04066 185.0 185
  155.04224 188.0 188
  155.05687 49.0 49
  156.05534 65.0 65
  157.0377 54.0 54
  165.03505 130.0 130
  166.04105 79.0 79
  167.0412 160.0 160
  167.05095 323.0 323
  168.04884 49.0 49
  168.05751 57.0 57
  172.04938 98.0 98
  182.02702 52.0 52
  182.04161 473.0 473
  183.04303 851.0 850
  184.04759 198.0 198
  186.04001 49.0 49
  198.0309 62.0 62
  200.04472 68.0 68
  210.02716 79.0 79
  211.04105 1000.0 999
  212.04451 117.0 117
  212.05708 60.0 60
  239.02742 114.0 114
  268.03452 95.0 95
//