MassBank Record: MSBNK-RIKEN-PR310729
ACCESSION: MSBNK-RIKEN-PR310729
RECORD_TITLE: Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex; 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-3
CH$NAME: Furostane base -2H + O-Hex, O-Hex-dHex-dHex-dHex
CH$COMPOUND_CLASS: Steroidal saponins
CH$FORMULA: C57H94O26
CH$EXACT_MASS: 1195.353
CH$SMILES: OCC%10OC(OCC(C)CCC8(O)(OC7CC6C9CC=C5CC(OC4OC(COC3OC(C)C(O)C(O)C3(OC2OC(C)C(O)C(O)C2(OC1OC(C)C(O)C(O)C1(O))))C(O)C(O)C4(O))CCC5(C)C9(CCC6(C)C7C8(C))))C(O)C(O)C%10(O)
CH$IUPAC: InChI=1S/C57H94O26/c1-21(19-73-50-45(69)41(65)38(62)32(18-58)79-50)10-15-57(72)22(2)34-31(83-57)17-30-28-9-8-26-16-27(11-13-55(26,6)29(28)12-14-56(30,34)7)78-52-47(71)42(66)39(63)33(80-52)20-74-53-48(43(67)36(60)24(4)76-53)82-54-49(44(68)37(61)25(5)77-54)81-51-46(70)40(64)35(59)23(3)75-51/h8,21-25,27-54,58-72H,9-20H2,1-7H3
CH$LINK: INCHIKEY
DNMXAIQCSPIIAD-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.1
AC$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-H2O+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 1177.601
PK$SPLASH: splash10-004i-1941330210-1e218f10ddc7d381d226
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
111.04532 48.0 36
129.05327 28.0 21
130.05769 17.0 13
147.05621 16.0 12
147.06331 27.0 20
147.08792 17.0 13
149.25525 24.0 18
164.06572 30.0 22
168.10641 41.0 31
181.11546 17.0 13
188.10997 31.0 23
191.06944 19.0 14
232.27977 16.0 12
239.09435 86.0 64
239.10306 48.0 36
240.08505 16.0 12
251.17145 22.0 16
251.18117 17.0 13
253.18629 60.0 45
253.20064 81.0 60
254.19646 54.0 40
255.21883 21.0 16
257.09805 85.0 63
258.09604 40.0 30
271.11862 17.0 13
271.20413 77.0 57
271.21466 75.0 56
272.21143 16.0 12
273.21185 20.0 15
275.11911 32.0 24
283.25003 23.0 17
293.12204 54.0 40
293.13983 18.0 13
309.11301 70.0 52
309.12579 17.0 13
329.17493 23.0 17
355.22784 20.0 15
367.12589 16.0 12
379.30548 17.0 13
383.11728 22.0 16
385.16284 17.0 13
397.31464 34.0 25
399.32684 16.0 12
400.2554 17.0 13
403.15884 32.0 24
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416.31635 57.0 42
416.33582 98.0 73
416.35205 20.0 15
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417.30893 19.0 14
417.33975 20.0 15
422.16345 32.0 24
439.19659 16.0 12
440.18375 25.0 19
455.16397 37.0 28
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491.9404 33.0 25
509.33746 36.0 27
524.33624 17.0 13
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871.48486 21.0 16
885.48944 34.0 25
885.53186 22.0 16
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997.54767 17.0 13
1015.56073 91.0 68
1015.58691 35.0 26
1016.54236 17.0 13
1016.58191 17.0 13
1017.56042 17.0 13
1031.53857 32.0 24
1032.53113 20.0 15
1034.52441 21.0 16
1062.00012 17.0 13
1142.60657 16.0 12
1176.14563 37.0 28
1177.44043 18.0 13
1177.51123 53.0 39
1177.60327 1342.0 999
//