MassBank Record: MSBNK-RIKEN-PR310656
ACCESSION: MSBNK-RIKEN-PR310656
RECORD_TITLE: Subsessiline; 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: Annotation level-1
CH$NAME: Subsessiline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C43H48N4O6
CH$EXACT_MASS: 716.879
CH$SMILES: COC(=O)C1=C2NC3=C(C=CC=C3)C22CCN3C2C2(CCOC2C24CC5CC67CCOC6CCN6CCC8(C76)C6=C(N(C2)C58OC34)C(OC)=CC=C6)C1
CH$IUPAC: InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3
CH$LINK: INCHIKEY
RZBFPDQKWUWUCK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.79
AC$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$FOCUSED_ION: PRECURSOR_M/Z 717.36466
PK$SPLASH: splash10-014i-0024101900-6a1338b747310c58194b
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
55.57854 29.0 3
110.06229 17.0 2
144.0872 43.0 5
148.85938 17.0 2
148.87929 17.0 2
168.08035 22.0 2
168.09311 23.0 3
176.10855 42.0 5
190.0961 17.0 2
196.07437 61.0 7
197.07262 24.0 3
200.10194 20.0 2
215.09549 25.0 3
217.10143 27.0 3
225.98439 38.0 4
227.2253 47.0 5
228.09882 395.0 43
228.11414 24.0 3
228.12465 33.0 4
229.06773 24.0 3
229.08325 32.0 3
229.10486 17.0 2
229.12126 21.0 2
229.13275 28.0 3
230.24297 17.0 2
243.10106 33.0 4
243.91364 41.0 4
245.08636 37.0 4
245.09637 34.0 4
245.13033 674.0 74
245.14479 67.0 7
246.11823 54.0 6
246.13185 261.0 29
247.13756 90.0 10
250.65971 17.0 2
252.09033 17.0 2
252.10362 29.0 3
258.13684 19.0 2
273.25986 24.0 3
277.13803 36.0 4
287.17249 37.0 4
293.13364 30.0 3
301.17993 21.0 2
305.15765 20.0 2
313.14648 38.0 4
319.1514 24.0 3
326.16885 23.0 3
331.13367 22.0 2
331.15985 38.0 4
333.121 20.0 2
333.14157 22.0 2
333.15106 20.0 2
335.17798 40.0 4
336.17142 29.0 3
337.19345 59.0 6
338.20901 33.0 4
347.12625 105.0 11
347.14157 386.0 42
347.15854 45.0 5
348.11438 24.0 3
348.13263 96.0 10
349.20483 49.0 5
351.18954 18.0 2
356.88556 37.0 4
357.13205 36.0 4
357.1666 106.0 12
363.16901 20.0 2
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367.21201 21.0 2
378.18777 20.0 2
379.16583 1732.0 189
379.17761 627.0 69
380.11383 21.0 2
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380.17154 339.0 37
380.18271 98.0 11
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381.1774 29.0 3
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393.22687 20.0 2
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428.33868 20.0 2
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528.29602 20.0 2
543.27179 22.0 2
563.28955 37.0 4
619.27081 30.0 3
642.33124 40.0 4
667.21484 20.0 2
667.31665 77.0 8
667.35425 23.0 3
669.2804 17.0 2
670.3078 19.0 2
680.20361 25.0 3
684.32977 25.0 3
685.32587 363.0 40
685.35065 178.0 19
685.66809 19.0 2
686.30273 25.0 3
686.32617 141.0 15
686.35565 157.0 17
686.50415 17.0 2
687.26569 17.0 2
687.32739 44.0 5
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687.99011 28.0 3
688.33063 25.0 3
699.35034 264.0 29
699.42731 32.0 3
700.35474 198.0 22
700.39087 69.0 8
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715.33282 25.0 3
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717.28394 131.0 14
717.36334 9136.0 999
//
system version 2.2.6-SNAPSHOT