MassBank Record: MSBNK-RIKEN-PR300538
ACCESSION: MSBNK-RIKEN-PR300538
RECORD_TITLE: Isotalatizidine; 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$NAME: Isotalatizidine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C23H37NO5
CH$EXACT_MASS: 407.551
CH$SMILES: CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)C(CC23)C14
CH$IUPAC: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1
CH$LINK: INCHIKEY
RBSZCNOWHDHRFZ-CFIIAAHPSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.906267
AC$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$FOCUSED_ION: PRECURSOR_M/Z 408.2744497
PK$SPLASH: splash10-0a4l-0109800000-380986098810dd06cd69
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
58.06643 13.0 13
72.08324 7.0 7
98.09579 29.0 29
98.10171 8.0 8
102.09114 6.0 6
108.07948 22.0 22
124.11308 6.0 6
131.0824 8.0 8
143.0882 6.0 6
145.10376 6.0 6
154.12274 12.0 12
155.08362 5.0 5
157.10443 6.0 6
167.08882 7.0 7
169.10028 6.0 6
171.11519 7.0 7
181.10063 8.0 8
183.11823 9.0 9
195.11751 9.0 9
197.13211 13.0 13
209.13695 7.0 7
233.13821 5.0 5
297.18704 11.0 11
326.21628 8.0 8
340.22147 13.0 13
340.23636 10.0 10
358.2374 49.0 49
358.25378 13.0 13
359.24246 10.0 10
362.233 7.0 7
372.25079 33.0 33
372.26364 21.0 21
373.26245 11.0 11
390.21783 15.0 15
390.26389 660.0 659
391.19403 5.0 5
391.26859 213.0 213
392.27249 36.0 36
393.27289 6.0 6
408.22412 14.0 14
408.27454 1000.0 999
408.32892 5.0 5
//