MassBank Record: MSBNK-RIKEN-PR301164
ACCESSION: MSBNK-RIKEN-PR301164
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-0100009000-55144c79975386bf6b4a
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
143.05275 5.0 5
145.08929 6.0 6
162.0912 6.0 6
174.08661 5.0 5
175.06984 9.0 9
176.11107 19.0 19
188.06306 5.0 5
190.08557 10.0 10
190.09415 20.0 20
191.07004 7.0 7
191.09692 65.0 65
192.10382 46.0 46
204.10071 7.0 7
205.10057 6.0 6
236.12039 9.0 9
249.1423 8.0 8
265.13184 9.0 9
281.06015 5.0 5
281.14029 15.0 15
309.13058 6.0 6
310.14618 5.0 5
324.14362 10.0 10
354.17542 10.0 10
399.16162 6.0 6
400.1879 16.0 16
409.18768 10.0 10
411.1763 28.0 28
411.1926 30.0 30
412.2016 9.0 9
425.20358 7.0 7
426.20844 12.0 12
429.16382 6.0 6
432.21982 7.0 7
447.18564 6.0 6
460.83917 5.0 5
461.21552 8.0 8
475.80145 5.0 5
532.20917 5.0 5
541.78735 5.0 5
564.25507 5.0 5
576.24249 5.0 5
579.21295 6.0 6
579.24933 5.0 5
579.29156 6.0 6
589.27496 6.0 6
590.25635 10.0 10
591.2146 6.0 6
591.24323 12.0 12
591.29822 6.0 6
592.237 7.0 7
592.27014 6.0 6
606.24683 7.0 7
607.242 19.0 19
607.26868 8.0 8
610.26471 9.0 9
610.29669 21.0 21
611.28424 30.0 30
612.3056 10.0 10
621.2771 7.0 7
621.30414 12.0 12
622.26813 80.0 80
622.29736 59.0 59
622.33679 7.0 7
623.19281 8.0 8
623.26208 39.0 39
623.29169 57.0 57
624.28363 21.0 21
624.31409 16.0 16
625.30511 10.0 10
653.24408 10.0 10
653.28162 37.0 37
653.32556 1000.0 999
//