ACCESSION: MSBNK-RIKEN-PR309194
RECORD_TITLE: Apodanthoside (Not validated); 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$NAME: Apodanthoside (Not validated)
CH$COMPOUND_CLASS: Iridoid glycosides
CH$FORMULA: C₁₇H₂₂O₁₁
CH$EXACT_MASS: 402.352
CH$SMILES: O=C(OC)C2=COC(OC1OC(CO)C(O)C(O)C1(O))C3C(C=CC23)C(=O)O
CH$IUPAC: InChI=1S/C17H22O11/c1-25-15(24)8-5-26-16(10-6(8)2-3-7(10)14(22)23)28-17-13(21)12(20)11(19)9(4-18)27-17/h2-3,5-7,9-13,16-21H,4H2,1H3,(H,22,23)
CH$LINK: INCHIKEY QXLZMFXGMGPPHW-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 3.56
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 401.1085

PK$SPLASH: splash10-000j-0920000000-e5c580a1d130414b42e3
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  68.99516 28.0 74
  94.0364 18.0 48
  101.02188 316.0 837
  102.02548 21.0 56
  105.06973 18.0 48
  107.05006 17.0 45
  113.01645 17.0 45
  113.02287 21.0 56
  117.02998 25.0 66
  119.0329 36.0 95
  119.04697 25.0 66
  133.02934 23.0 61
  135.01213 17.0 45
  135.04039 48.0 127
  136.052 47.0 125
  137.02202 377.0 999
  138.02344 23.0 61
  149.05344 20.0 53
  150.0668 35.0 93
  151.03455 17.0 45
  162.02434 23.0 61
  163.03503 16.0 42
  163.04279 44.0 117
  177.05309 137.0 363
  191.05344 16.0 42
  193.05093 34.0 90
  194.05783 20.0 53
  195.06432 238.0 631
  195.56453 20.0 53
  196.06943 44.0 117
  197.07436 17.0 45
  207.02872 33.0 87
  209.07104 21.0 56
  220.29869 20.0 53
  221.04202 41.0 109
  221.04866 16.0 42
  225.66847 17.0 45
  239.04349 17.0 45
  239.05833 170.0 450
  269.10043 18.0 48
  299.07236 47.0 125
  349.90076 18.0 48
//