ACCESSION: MSBNK-RIKEN-PR301180
RECORD_TITLE: Isohernandezine; 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$NAME: Isohernandezine
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C₃₉H₄₄N₂O₇
CH$EXACT_MASS: 652.788
CH$SMILES: COC1=C2OC3=CC=C(C[C@H]4N(C)CCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$IUPAC: InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30+/m1/s1
CH$LINK: INCHIKEY FUZMQNZACIFDBL-IHLOFXLRSA-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 4.412416
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 653.3221282

PK$SPLASH: splash10-0udi-0100009000-8ba7bf3445f1a7695c05
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  95.48892 7.0 7
  166.05869 5.0 5
  176.10904 14.0 14
  190.09282 8.0 8
  191.08774 33.0 33
  191.09711 72.0 72
  192.09143 12.0 12
  192.10463 47.0 47
  193.10352 16.0 16
  195.10628 7.0 7
  249.12932 11.0 11
  281.14532 8.0 8
  282.15039 10.0 10
  297.10818 6.0 6
  298.49915 6.0 6
  322.13464 6.0 6
  323.1503 7.0 7
  355.13184 7.0 7
  355.17416 10.0 10
  394.20428 8.0 8
  400.18805 11.0 11
  411.18655 52.0 52
  411.20724 22.0 22
  426.23264 11.0 11
  443.17746 7.0 7
  455.83707 5.0 5
  461.21808 9.0 9
  503.28537 7.0 7
  516.25006 8.0 8
  525.0448 8.0 8
  579.25018 6.0 6
  579.2691 7.0 7
  590.22473 12.0 12
  590.26123 9.0 9
  592.22522 14.0 14
  592.24854 6.0 6
  606.21826 6.0 6
  606.25244 10.0 10
  606.27136 9.0 9
  610.26007 13.0 13
  610.28607 30.0 30
  610.31299 8.0 8
  611.28088 13.0 13
  621.31366 9.0 9
  622.23376 20.0 20
  622.27869 95.0 95
  622.30219 63.0 63
  623.23535 6.0 6
  623.27057 62.0 62
  623.30798 43.0 43
  623.34155 8.0 8
  624.25482 9.0 9
  624.28217 16.0 16
  624.30896 25.0 25
  630.98566 5.0 5
  653.22321 18.0 18
  653.32397 1000.0 999
//