ACCESSION: MSBNK-RIKEN-PR301148
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$SPLASH: splash10-0udi-0100009000-b321799ade3f6dc68434
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  141.07814 6.0 6
  162.08684 6.0 6
  174.08861 6.0 6
  174.09837 7.0 7
  176.104 11.0 11
  176.11327 6.0 6
  191.08707 22.0 22
  191.09781 73.0 73
  192.09558 18.0 18
  192.10526 34.0 34
  204.10176 8.0 8
  204.11252 7.0 7
  217.10393 5.0 5
  236.13716 5.0 5
  249.08699 6.0 6
  263.10608 5.0 5
  267.04739 5.0 5
  267.10822 6.0 6
  282.14679 6.0 6
  334.09076 6.0 6
  340.13852 7.0 7
  354.95474 6.0 6
  384.18365 5.0 5
  393.18069 8.0 8
  411.17224 10.0 10
  411.18918 42.0 42
  412.19336 14.0 14
  414.21512 7.0 7
  417.1955 14.0 14
  426.19397 8.0 8
  426.23282 6.0 6
  427.23724 6.0 6
  429.20563 5.0 5
  432.21454 7.0 7
  500.20349 5.0 5
  517.25055 5.0 5
  517.28473 5.0 5
  546.21436 7.0 7
  547.20654 5.0 5
  578.24561 7.0 7
  579.21936 8.0 8
  592.21576 7.0 7
  606.25183 15.0 15
  609.27032 7.0 7
  609.64807 6.0 6
  610.27417 48.0 48
  610.29456 21.0 21
  611.28149 7.0 7
  611.30078 19.0 19
  612.28497 11.0 11
  621.28229 14.0 14
  622.22235 12.0 12
  622.25275 32.0 32
  622.28143 103.0 103
  622.30511 37.0 37
  623.24963 14.0 14
  623.26703 14.0 14
  623.29712 46.0 46
  623.33594 6.0 6
  624.28375 28.0 28
  653.24213 7.0 7
  653.32269 1000.0 999
//