ACCESSION: MSBNK-RIKEN-PR311073
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: Annotation level-1

CH$NAME: 6-Methoxy-7-hydroxycoumarin
CH$COMPOUND_CLASS: Coumarin and derivatives
CH$FORMULA: C₁₀H₈O₄
CH$EXACT_MASS: 192.17
CH$SMILES: O=C1OC2=CC(O)=C(OC)C=C2(C=C1)
CH$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 4.24
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 193.04954

PK$SPLASH: splash10-0006-0900000000-135b36d4b080cc359d74
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  65.03964 23.0 1
  66.03822 43.0 3
  66.04725 57.0 3
  67.04958 46.0 3
  76.47094 21.0 1
  77.02661 17.0 1
  77.0323 53.0 3
  77.04005 211.0 12
  77.64818 18.0 1
  78.0369 33.0 2
  78.04238 19.0 1
  81.03366 159.0 9
  82.03445 44.0 3
  82.06653 18.0 1
  85.69479 20.0 1
  90.04384 30.0 2
  94.04057 370.0 22
  95.04224 46.0 3
  104.05637 22.0 1
  105.03043 170.0 10
  106.03616 24.0 1
  107.04388 21.0 1
  107.04981 26.0 2
  109.07127 30.0 2
  110.7975 25.0 1
  111.95727 23.0 1
  114.01492 25.0 1
  117.02384 27.0 2
  117.04005 88.0 5
  119.04513 46.0 3
  120.42652 37.0 2
  121.01009 24.0 1
  121.0207 88.0 5
  121.02897 85.0 5
  121.03759 31.0 2
  122.008 42.0 2
  122.0206 45.0 3
  122.03503 1089.0 64
  122.80789 18.0 1
  123.03536 21.0 1
  123.04359 82.0 5
  125.81474 21.0 1
  126.7016 20.0 1
  129.84515 17.0 1
  130.83093 23.0 1
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  133.00131 20.0 1
  133.02768 3660.0 215
  133.97182 17.0 1
  133.9814 24.0 1
  134.0071 23.0 1
  134.0304 300.0 18
  134.04308 23.0 1
  134.14604 20.0 1
  134.70293 18.0 1
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  135.76376 20.0 1
  135.92326 20.0 1
  135.93179 24.0 1
  136.60419 17.0 1
  137.05925 1483.0 87
  137.07478 48.0 3
  137.91312 19.0 1
  138.06491 91.0 5
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  143.37357 18.0 1
  147.04036 67.0 4
  149.02681 41.0 2
  149.05643 195.0 11
  149.06497 184.0 11
  149.89539 24.0 1
  150.02805 435.0 25
  150.03435 416.0 24
  150.88086 21.0 1
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  158.80371 22.0 1
  161.02138 235.0 14
  162.02621 37.0 2
  162.06619 34.0 2
  164.04773 118.0 7
  165.0538 675.0 40
  166.04747 35.0 2
  166.05591 21.0 1
  174.26164 27.0 2
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  177.01407 73.0 4
  177.02573 51.0 3
  178.02553 2744.0 161
  179.0117 53.0 3
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  179.38052 17.0 1
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  192.83018 31.0 2
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  192.98917 24.0 1
  193.0112 57.0 3
  193.04922 17044.0 999
  193.08951 182.0 11
  193.12221 18.0 1
//