MassBank Record: MSBNK-RIKEN-PR300657
ACCESSION: MSBNK-RIKEN-PR300657
RECORD_TITLE: Thalsimine; 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$NAME: Thalsimine
CH$COMPOUND_CLASS: Tannins
CH$FORMULA: C38H40N2O7
CH$EXACT_MASS: 636.745
CH$SMILES: COC1=C2OC3=CC=C(CC4=NCCC5=CC(OC)=C(OC6=C(OC)C(OC)=C(OC)C7=C6[C@H](CC(C=C1)=C2)N(C)CC7)C=C45)C=C3
CH$IUPAC: InChI=1S/C38H40N2O7/c1-40-16-14-26-34-29(40)18-23-9-12-30(41-2)32(19-23)46-25-10-7-22(8-11-25)17-28-27-21-33(31(42-3)20-24(27)13-15-39-28)47-36(34)38(45-6)37(44-5)35(26)43-4/h7-12,19-21,29H,13-18H2,1-6H3/t29-/m0/s1
CH$LINK: INCHIKEY
YWNUNVSMOKMJMG-LJAQVGFWSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.254667
AC$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$FOCUSED_ION: PRECURSOR_M/Z 637.2908281
PK$SPLASH: splash10-000i-0000009000-de817e63548e5948963e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
188.07127 6.0 6
265.11969 12.0 12
323.15756 7.0 7
354.16132 6.0 6
368.17041 6.0 6
370.15765 11.0 11
388.18921 7.0 7
401.15436 6.0 6
402.17679 8.0 8
416.19946 14.0 14
426.50592 5.0 5
431.24887 6.0 6
550.24268 9.0 9
562.2193 5.0 5
576.19336 10.0 10
576.20776 17.0 17
577.20703 14.0 14
577.22919 5.0 5
578.23584 5.0 5
578.26459 7.0 7
579.20129 7.0 7
589.23889 8.0 8
591.23706 12.0 12
592.245 10.0 10
594.27795 5.0 5
605.25909 30.0 30
606.17206 5.0 5
606.25781 48.0 48
607.23071 32.0 32
607.26886 37.0 37
608.24323 12.0 12
608.27026 9.0 9
609.23352 8.0 8
621.26105 20.0 20
622.25543 7.0 7
637.22992 22.0 22
637.29358 1000.0 999
//