ACCESSION: MSBNK-RIKEN-PR306633
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$SMILES: OCC1OC(OC2=C(O)C3=C(C=C2)C(=O)C(O3)=CC2=CC(O)=C(O)C=C2)C(O)C(O)C1O
CH$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
CH$LINK: INCHIKEY SYRURBPRFQUYQS-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 NEGATIVE
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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE -2.75 kV
AC$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 3.996333
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 447.09328504783

PK$SPLASH: splash10-001i-0920000000-0dd5a67ecba8678f8980
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  79.05495 28.0 28
  92.01752 18.0 18
  93.0323 38.0 38
  95.00873 46.0 46
  95.01645 18.0 18
  104.02229 22.0 22
  105.03255 87.0 87
  106.00557 81.0 81
  107.00988 86.0 86
  107.04656 54.0 54
  107.05147 28.0 28
  119.01546 15.0 15
  121.02769 74.0 74
  121.99774 19.0 19
  123.0079 150.0 150
  125.02528 32.0 32
  127.04897 17.0 17
  128.13643 17.0 17
  132.01457 24.0 24
  132.02258 22.0 22
  133.02776 1000.0 999
  134.02988 124.0 124
  134.04103 16.0 16
  135.04385 348.0 348
  136.0441 17.0 17
  140.05731 32.0 32
  142.04674 25.0 25
  143.04834 21.0 21
  144.05984 20.0 20
  147.00084 28.0 28
  147.0081 43.0 43
  148.00801 42.0 42
  148.01555 93.0 93
  149.0248 142.0 142
  149.99446 18.0 18
  150.99976 142.0 142
  155.04858 18.0 18
  156.01649 30.0 30
  156.05579 18.0 18
  157.02753 20.0 20
  158.07491 20.0 20
  159.04222 96.0 96
  163.00632 16.0 16
  167.04707 63.0 63
  172.05399 18.0 18
  173.05504 16.0 16
  176.00986 33.0 33
  177.0114 18.0 18
  183.03625 54.0 54
  183.04691 33.0 33
  184.04475 45.0 45
  184.05649 17.0 17
  186.00139 18.0 18
  187.06712 22.0 22
  195.0399 22.0 22
  195.04701 26.0 26
  196.05328 19.0 19
  197.06152 22.0 22
  199.03792 88.0 88
  199.05138 45.0 45
  200.04042 18.0 18
  201.05275 85.0 85
  202.05893 25.0 25
  211.03864 151.0 151
  212.04457 73.0 73
  213.06526 33.0 33
  215.02591 27.0 27
  226.02817 20.0 20
  227.03201 161.0 161
  230.04971 18.0 18
  238.01909 28.0 28
  239.03462 32.0 32
  239.04301 22.0 22
  240.03661 19.0 19
  241.04781 41.0 41
  255.02901 61.0 61
  256.03207 24.0 24
  257.03366 20.0 20
  257.05197 19.0 19
  267.03693 24.0 24
  283.02029 15.0 15
  338.98651 21.0 21
//