ACCESSION: MSBNK-RIKEN-PR303576
RECORD_TITLE: Isofraxidin; 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$NAME: Isofraxidin
CH$COMPOUND_CLASS: 7-hydroxycoumarins
CH$FORMULA: C₁₁H₁₀O₅
CH$EXACT_MASS: 222.196
CH$SMILES: COC1=C(O)C(OC)=C2OC(=O)C=CC2=C1
CH$IUPAC: InChI=1S/C11H10O5/c1-14-7-5-6-3-4-8(12)16-10(6)11(15-2)9(7)13/h3-5,13H,1-2H3
CH$LINK: INCHIKEY HOEVRHHMDJKUMZ-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 4.2761
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 223.0600999

PK$SPLASH: splash10-004i-7900000000-4a8b20c7224524b77a88
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  65.03864 42.0 42
  76.0312 392.0 392
  77.03184 101.0 101
  77.03945 998.0 997
  78.03848 37.0 37
  78.04656 1000.0 999
  79.00577 33.0 33
  79.01762 54.0 54
  79.05385 242.0 242
  81.03331 120.0 120
  88.03394 39.0 39
  89.03464 138.0 138
  89.04469 81.0 81
  91.01231 86.0 86
  91.01867 60.0 60
  93.03128 39.0 39
  93.0352 28.0 28
  94.04272 158.0 158
  95.0456 96.0 96
  96.01537 31.0 31
  96.05495 29.0 29
  104.02805 91.0 91
  105.02252 39.0 39
  105.03297 605.0 604
  106.01945 37.0 37
  106.03133 50.0 50
  106.04244 89.0 89
  107.04075 41.0 41
  107.05051 99.0 99
  109.02932 91.0 91
  116.02198 49.0 49
  117.03146 138.0 138
  118.04312 106.0 106
  119.01122 133.0 133
  119.01606 68.0 68
  120.02145 41.0 41
  120.31373 29.0 29
  120.41307 31.0 31
  121.01554 31.0 31
  121.02769 128.0 128
  122.03004 54.0 54
  122.03639 39.0 39
  122.26357 28.0 28
  123.04241 341.0 341
  123.05375 81.0 81
  133.02596 299.0 299
  133.03369 215.0 215
  134.02022 29.0 29
  134.03523 281.0 281
  137.01414 49.0 49
  137.02486 68.0 68
  144.032 34.0 34
  146.02574 44.0 44
  146.99916 33.0 33
  147.01068 44.0 44
  148.98369 52.0 52
  149.02307 29.0 29
  150.02351 115.0 115
  151.04155 47.0 47
  161.02031 39.0 39
  161.02859 172.0 172
  162.02705 117.0 117
  162.0343 187.0 187
  163.02364 36.0 36
  163.04189 33.0 33
  165.01549 41.0 41
  165.02405 34.0 34
  179.02205 46.0 46
  179.03816 28.0 28
  205.01064 55.0 55
  205.02007 36.0 36
//