ACCESSION: MSBNK-RIKEN-PR302946
RECORD_TITLE: Maritimetin-6-O-glucoside; 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$NAME: Maritimetin-6-O-glucoside
CH$COMPOUND_CLASS: Aurone O-glycosides
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: OC[C@H]1O[C@@H](OC2=C(O)C3=C(C=C2)C(=O)\C(O3)=C\C2=CC(O)=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
CH$LINK: INCHIKEY SYRURBPRFQUYQS-RHEJLWEFSA-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 3.98575
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 449.1078379

PK$SPLASH: splash10-0udl-0930000000-eb6c714be55d5f9ce530
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  65.03673 32.0 32
  77.03932 45.0 45
  79.01549 100.0 100
  91.04861 47.0 47
  95.01431 32.0 32
  100.66221 58.0 58
  105.02228 62.0 62
  107.00887 32.0 32
  109.0247 42.0 42
  117.0327 106.0 106
  122.03294 45.0 45
  123.00712 260.0 260
  124.01271 43.0 43
  125.0212 87.0 87
  125.02995 142.0 142
  127.05225 62.0 62
  129.05276 51.0 51
  129.06178 117.0 117
  129.07042 132.0 132
  133.06555 36.0 36
  135.01616 94.0 94
  135.0407 102.0 102
  137.01529 58.0 58
  137.02213 36.0 36
  139.05356 32.0 32
  139.06346 77.0 77
  141.07089 43.0 43
  145.02214 47.0 47
  147.08751 55.0 55
  150.03392 42.0 42
  152.01486 49.0 49
  153.0038 45.0 45
  153.01735 1000.0 999
  153.03094 96.0 96
  154.01648 83.0 83
  154.02274 179.0 179
  157.01738 51.0 51
  157.06618 136.0 136
  157.07451 58.0 58
  161.01523 168.0 168
  161.0231 192.0 192
  161.03783 43.0 43
  161.05136 40.0 40
  167.04097 55.0 55
  167.04837 60.0 60
  185.06226 245.0 245
  186.06194 68.0 68
  187.72055 38.0 38
  195.04549 140.0 140
  196.05653 32.0 32
  197.06566 51.0 51
  213.05173 70.0 70
  214.07787 66.0 66
  216.04454 43.0 43
  216.05534 77.0 77
  221.34651 58.0 58
  229.05351 38.0 38
  231.06433 32.0 32
  239.11461 32.0 32
  240.03699 53.0 53
  241.03986 236.0 236
  241.05203 360.0 360
  242.0473 77.0 77
  242.05618 151.0 151
  259.06882 108.0 108
  268.95633 36.0 36
  269.04883 57.0 57
  287.05646 109.0 109
//