ACCESSION: MSBNK-RIKEN-PR303144
RECORD_TITLE: 6-Methoxy-7-hydroxycoumarin; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
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$NAME: 6-Methoxy-7-hydroxycoumarin
CH$COMPOUND_CLASS: 7-hydroxycoumarins
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.17
CH$SMILES: COC1=C(O)C=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
CH$LINK: INCHIKEY RODXRVNMMDRFIK-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 POSITIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 4.239666
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 193.0495352

PK$SPLASH: splash10-00e9-1900000000-4d2d1223fc2b35e5cd0e
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  65.75694 8.0 8
  66.02746 12.0 12
  66.0468 74.0 74
  68.99645 19.0 19
  69.00336 17.0 17
  77.03938 118.0 118
  79.02058 10.0 10
  79.0498 11.0 11
  79.05655 9.0 9
  80.92944 6.0 6
  81.03217 46.0 46
  81.0659 7.0 7
  81.0761 8.0 8
  82.03395 7.0 7
  89.03204 17.0 17
  89.63348 7.0 7
  91.05726 8.0 8
  93.03562 17.0 17
  94.00159 7.0 7
  94.04051 276.0 276
  95.04618 17.0 17
  95.19022 9.0 9
  95.36998 9.0 9
  104.02676 6.0 6
  105.00574 10.0 10
  105.03083 51.0 51
  105.03595 64.0 64
  107.04681 20.0 20
  108.25747 8.0 8
  117.036 8.0 8
  118.02757 8.0 8
  120.04598 7.0 7
  120.40948 6.0 6
  121.02235 37.0 37
  121.03224 61.0 61
  121.91654 8.0 8
  121.99993 13.0 13
  122.01032 9.0 9
  122.03587 1000.0 999
  122.45186 7.0 7
  123.02368 15.0 15
  123.03514 10.0 10
  123.04304 14.0 14
  123.11005 7.0 7
  123.14617 7.0 7
  132.959 13.0 13
  133.00862 20.0 20
  133.02708 543.0 542
  133.89375 7.0 7
  134.01921 16.0 16
  134.03104 82.0 82
  135.27048 6.0 6
  137.04207 8.0 8
  137.05869 286.0 286
  138.06723 26.0 26
  149.01775 13.0 13
  149.06602 21.0 21
  149.27585 8.0 8
  150.01242 13.0 13
  150.02515 242.0 242
  150.03448 196.0 196
  151.02849 13.0 13
  151.03632 45.0 45
  161.02472 53.0 53
  177.01791 8.0 8
  178.01588 78.0 78
  178.02847 346.0 346
  179.03697 21.0 21
  179.74002 6.0 6
  180.04591 10.0 10
  193.04167 27.0 27
  193.05338 27.0 27
//