ACCESSION: MSBNK-RIKEN-PR309335
RECORD_TITLE: Smiglaside C (Not validated) + 1Acetyl; 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-3

CH$NAME: Smiglaside C (Not validated) + 1Acetyl
CH$COMPOUND_CLASS: Ferulic acid and derivatives
CH$FORMULA: C₄₀H₄₆O₂₁
CH$EXACT_MASS: 862.787
CH$SMILES: O=C(OCC3OC(OC1OC(COC(=O)C)C(OC(=O)C)C(O)C1(OC(=O)C))(COC(=O)C)C(OC(=O)C=CC=2C=CC(O)=C(OC)C=2)C3(O))C=CC=4C=CC(O)=C(OC)C=4
CH$IUPAC: InChI=1S/C40H46O21/c1-20(41)53-18-31-36(56-22(3)43)35(50)37(57-23(4)44)39(58-31)61-40(19-55-21(2)42)38(59-33(48)14-10-25-8-12-27(46)29(16-25)52-6)34(49)30(60-40)17-54-32(47)13-9-24-7-11-26(45)28(15-24)51-5/h7-16,30-31,34-39,45-46,49-50H,17-19H2,1-6H3
CH$LINK: INCHIKEY OGAPXYQOTIOKDV-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$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$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 6.78
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 861.2469

PK$SPLASH: splash10-03di-0200000090-e5a58c331545373a8987
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  111.39165 16.0 4
  134.03708 27.0 7
  149.04602 25.0 7
  160.01421 32.0 9
  161.01178 18.0 5
  161.02098 51.0 14
  161.02876 16.0 4
  175.03889 836.0 231
  176.04305 131.0 36
  191.07018 24.0 7
  193.04721 68.0 19
  193.05727 20.0 6
  209.08487 17.0 5
  217.05385 18.0 5
  218.05153 20.0 6
  235.35268 33.0 9
  307.44287 16.0 4
  319.07111 33.0 9
  361.07642 18.0 5
  370.10849 18.0 5
  403.82516 22.0 6
  410.48755 16.0 4
  433.8873 28.0 8
  440.40509 19.0 5
  501.01959 16.0 4
  541.14105 16.0 4
  578.32257 27.0 7
  583.17493 54.0 15
  601.14789 16.0 4
  601.16803 17.0 5
  626.17865 17.0 5
  644.1629 42.0 12
  644.22162 16.0 4
  685.19904 41.0 11
  741.18927 19.0 5
  760.24341 17.0 5
  777.23621 16.0 4
  779.21344 17.0 5
  801.1684 20.0 6
  801.20074 20.0 6
  801.23267 16.0 4
  802.19006 42.0 12
  808.45032 16.0 4
  819.22046 73.0 20
  819.25116 50.0 14
  820.24066 17.0 5
  846.20343 33.0 9
  846.23236 23.0 6
  861.24298 3616.0 999
  861.30713 68.0 19
  861.37042 17.0 5
//