MassBank Record: MSBNK-RIKEN-PR301240
ACCESSION: MSBNK-RIKEN-PR301240
RECORD_TITLE: Guan-fu base Y; 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$NAME: Guan-fu base Y
CH$COMPOUND_CLASS: Atisane diterpenoids
CH$FORMULA: C22H29NO5
CH$EXACT_MASS: 387.476
CH$SMILES: CC(=O)OC1C[C@@]2(C)CN3[C@H]4CC56CC(=C)[C@@H]7C(O)[C@H]5[C@](C1)([C@@H]24)C3[C@@]6(O)C7O
CH$IUPAC: InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11?,12-,13+,14?,15+,16+,17?,18?,19-,20?,21-,22-/m0/s1
CH$LINK: INCHIKEY
XGTNTUKODZZCGL-LFXJTNOVSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.030383
AC$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$FOCUSED_ION: PRECURSOR_M/Z 388.2118495
PK$SPLASH: splash10-01ox-0950000000-32fc12d54dcbfb2b3b0b
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
57.03342 11.0 11
77.04278 8.0 8
79.04921 11.0 11
79.05473 42.0 42
81.072 6.0 6
85.04752 6.0 6
91.05439 100.0 100
92.05807 6.0 6
93.07139 145.0 145
94.06358 5.0 5
94.07379 8.0 8
95.05164 6.0 6
96.0834 6.0 6
103.05589 28.0 28
105.07023 306.0 306
106.07269 23.0 23
107.05074 6.0 6
107.08635 46.0 46
108.07557 5.0 5
108.08702 6.0 6
109.10134 6.0 6
115.04362 7.0 7
115.05521 33.0 33
116.05317 6.0 6
116.06096 19.0 19
116.06625 16.0 16
117.06165 9.0 9
117.06567 21.0 21
117.07174 31.0 31
119.07636 16.0 16
119.08635 30.0 30
120.08299 12.0 12
121.06293 21.0 21
121.10088 39.0 39
121.11083 7.0 7
122.10673 11.0 11
128.06459 17.0 17
129.07008 138.0 138
130.05885 13.0 13
130.07434 32.0 32
130.08148 13.0 13
131.06635 9.0 9
131.0854 111.0 111
132.08298 12.0 12
132.08772 5.0 5
133.08119 9.0 9
133.10739 6.0 6
134.07111 7.0 7
134.10042 8.0 8
136.07178 5.0 5
141.06944 11.0 11
142.07478 9.0 9
143.06636 34.0 34
143.07591 73.0 73
143.08984 6.0 6
144.0569 8.0 8
144.08142 1000.0 999
145.05829 10.0 10
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146.0929 18.0 18
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147.07532 9.0 9
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157.06247 5.0 5
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159.0853 10.0 10
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192.07497 6.0 6
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193.78639 6.0 6
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195.07205 8.0 8
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195.10617 26.0 26
195.12015 13.0 13
196.10651 7.0 7
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198.12215 16.0 16
198.12833 28.0 28
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203.92862 5.0 5
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206.09384 7.0 7
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//