ACCESSION: MSBNK-RIKEN-PR303160
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$SPLASH: splash10-0fh9-2900000000-9d8000ebeefeea120ce8
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  65.03873 11.0 11
  66.04793 96.0 96
  68.99194 9.0 9
  68.99827 12.0 12
  69.03397 9.0 9
  77.02714 16.0 16
  77.0353 78.0 78
  77.04139 161.0 161
  77.17837 11.0 11
  78.04208 103.0 103
  79.01733 15.0 15
  81.0234 10.0 10
  81.03342 224.0 224
  89.0393 25.0 25
  91.04524 17.0 17
  91.05405 32.0 32
  94.04202 528.0 527
  94.18907 14.0 14
  95.0421 27.0 27
  103.05027 9.0 9
  105.02258 25.0 25
  105.02888 118.0 118
  105.03672 96.0 96
  106.03152 21.0 21
  106.48717 9.0 9
  107.04816 19.0 19
  117.02999 12.0 12
  121.02612 79.0 79
  121.10217 9.0 9
  122.0237 59.0 59
  122.03585 817.0 816
  123.04246 25.0 25
  123.36427 11.0 11
  133.00522 27.0 27
  133.02768 1000.0 999
  134.02835 34.0 34
  134.03561 60.0 60
  137.05913 343.0 343
  138.05478 23.0 23
  147.0479 16.0 16
  149.00594 11.0 11
  149.02647 31.0 31
  149.05748 24.0 24
  149.06709 13.0 13
  150.01082 20.0 20
  150.02823 341.0 341
  150.03412 471.0 471
  150.99335 9.0 9
  151.03894 11.0 11
  152.03281 29.0 29
  153.01244 10.0 10
  160.16533 10.0 10
  161.02425 40.0 40
  162.00722 9.0 9
  162.02818 9.0 9
  177.01241 9.0 9
  178.00203 24.0 24
  178.02571 731.0 730
  178.05284 13.0 13
  179.01901 35.0 35
  179.03133 25.0 25
  180.02051 19.0 19
  183.10767 10.0 10
  193.04633 61.0 61
//