ACCESSION: MSBNK-RIKEN-PR303567
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$SPLASH: splash10-08gi-1900000000-7d935df1968e5e0538cf
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  53.04007 6.0 6
  76.03093 25.0 25
  77.03911 42.0 42
  78.0359 25.0 25
  78.04636 282.0 282
  79.04984 35.0 35
  79.05454 35.0 35
  80.05225 7.0 7
  80.05674 6.0 6
  81.03494 23.0 23
  89.03836 28.0 28
  89.0452 11.0 11
  91.02052 8.0 8
  91.05723 18.0 18
  92.02644 19.0 19
  93.03436 18.0 18
  94.04207 25.0 25
  95.0173 7.0 7
  95.04736 6.0 6
  96.05231 10.0 10
  104.02387 13.0 13
  105.03352 161.0 161
  106.04103 241.0 241
  107.03368 15.0 15
  107.04923 349.0 349
  108.02074 20.0 20
  108.05257 45.0 45
  109.02655 6.0 6
  109.50423 5.0 5
  115.98502 5.0 5
  116.02392 34.0 34
  117.03267 90.0 90
  118.03791 33.0 33
  118.04639 14.0 14
  120.02333 26.0 26
  121.02335 16.0 16
  121.03035 15.0 15
  122.03796 22.0 22
  123.04173 59.0 59
  123.04997 14.0 14
  132.01865 40.0 40
  132.02417 12.0 12
  133.00432 6.0 6
  133.0274 218.0 218
  134.01823 7.0 7
  134.03557 502.0 501
  135.03444 18.0 18
  135.0435 133.0 133
  135.87529 5.0 5
  136.04092 5.0 5
  136.05089 10.0 10
  137.02208 29.0 29
  144.02267 29.0 29
  145.03131 12.0 12
  146.03838 11.0 11
  147.00627 11.0 11
  147.04117 7.0 7
  150.03194 72.0 72
  151.03177 7.0 7
  151.03935 20.0 20
  152.04381 11.0 11
  152.04976 35.0 35
  153.0457 10.0 10
  160.01373 13.0 13
  161.02408 145.0 145
  162.03049 1000.0 999
  163.0363 168.0 168
  164.03712 6.0 6
  165.01579 50.0 50
  165.02226 39.0 39
  167.06995 18.0 18
  167.07735 6.0 6
  172.01791 6.0 6
  178.00063 5.0 5
  178.02632 139.0 139
  179.03438 293.0 293
  180.02762 10.0 10
  180.03906 111.0 111
  181.04808 5.0 5
  190.02544 392.0 392
  191.02954 30.0 30
  191.04424 7.0 7
  193.01251 6.0 6
  194.00998 8.0 8
  205.00308 11.0 11
  207.02745 318.0 318
  207.90948 7.0 7
  208.02951 34.0 34
  208.03972 62.0 62
  209.04065 15.0 15
  223.06169 35.0 35
//