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MassBank Record: PR301172

Isohernandezine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR301172
RECORD_TITLE: Isohernandezine; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-SA NC
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$SPLASH: splash10-0udi-0000009000-6353a865b7b377c52252
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  162.08714 6.0 6
  174.09283 7.0 7
  174.10495 6.0 6
  176.09843 5.0 5
  176.10744 6.0 6
  190.07722 6.0 6
  190.09212 7.0 7
  191.08994 30.0 30
  191.10339 10.0 10
  192.10237 11.0 11
  327.16562 19.0 19
  327.67197 11.0 11
  328.16388 6.0 6
  411.19177 37.0 37
  411.20819 18.0 18
  412.19022 16.0 16
  426.19907 7.0 7
  607.24347 5.0 5
  607.27075 10.0 10
  610.29382 10.0 10
  621.30145 6.0 6
  622.25983 12.0 12
  622.28864 26.0 26
  623.28809 25.0 25
  623.32086 7.0 7
  624.2821 10.0 10
  651.2934 5.0 5
  653.20135 7.0 7
  653.26184 22.0 22
  653.32166 1000.0 999
  653.36426 16.0 16
//

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