ACCESSION: MSBNK-RIKEN-PR303128
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$SPLASH: splash10-0ff0-2900000000-475538848c554b138bcf
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
  53.03697 14.0 14
  65.03371 14.0 14
  65.03859 10.0 10
  65.82327 6.0 6
  66.00765 5.0 5
  66.04622 62.0 62
  66.05123 13.0 13
  66.37544 7.0 7
  67.04901 11.0 11
  67.05405 7.0 7
  68.02629 7.0 7
  68.99052 14.0 14
  69.00156 7.0 7
  71.5361 6.0 6
  74.45954 7.0 7
  77.03741 105.0 105
  77.04311 15.0 15
  78.03905 10.0 10
  78.0468 23.0 23
  79.01586 6.0 6
  79.02275 11.0 11
  79.05312 11.0 11
  81.03207 147.0 147
  82.03761 5.0 5
  82.04308 11.0 11
  82.30108 5.0 5
  89.04022 43.0 43
  89.37444 7.0 7
  91.05453 22.0 22
  91.08123 6.0 6
  93.02985 15.0 15
  93.03496 29.0 29
  93.46514 5.0 5
  94.03185 27.0 27
  94.04234 427.0 427
  94.17328 6.0 6
  95.04024 28.0 28
  105.02768 106.0 106
  105.036 56.0 56
  105.0403 27.0 27
  106.03775 7.0 7
  107.04717 7.0 7
  108.01902 5.0 5
  109.02903 11.0 11
  109.06923 8.0 8
  110.03162 5.0 5
  111.8037 9.0 9
  112.53562 14.0 14
  119.69881 10.0 10
  121.02445 56.0 56
  121.03428 18.0 18
  121.97507 13.0 13
  122.01108 10.0 10
  122.03587 1000.0 999
  122.3399 8.0 8
  123.03815 55.0 55
  123.905 6.0 6
  127.08494 5.0 5
  127.57223 5.0 5
  133.02777 888.0 887
  134.02843 45.0 45
  134.03476 72.0 72
  134.46712 5.0 5
  135.02879 8.0 8
  135.80867 6.0 6
  136.01865 8.0 8
  136.36224 6.0 6
  137.04799 40.0 40
  137.0598 239.0 239
  140.46588 6.0 6
  149.02554 31.0 31
  150.00391 12.0 12
  150.02481 135.0 135
  150.03258 442.0 442
  151.0296 8.0 8
  151.03787 13.0 13
  152.0459 11.0 11
  161.01978 31.0 31
  165.04828 11.0 11
  177.99101 5.0 5
  178.00443 7.0 7
  178.02602 409.0 409
  178.0975 6.0 6
  179.00507 5.0 5
  179.02541 38.0 38
  179.03792 33.0 33
  179.04623 14.0 14
  180.03178 6.0 6
  193.04141 21.0 21
  193.05069 24.0 24
//