MassBank Record: MSBNK-RIKEN-PR303501
ACCESSION: MSBNK-RIKEN-PR303501
RECORD_TITLE: Atractylenolide III; 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$NAME: Atractylenolide III
CH$COMPOUND_CLASS: Eudesmanolides, secoeudesmanolides, and derivatives
CH$FORMULA: C15H20O3
CH$EXACT_MASS: 248.322
CH$SMILES: CC1=C2C[C@H]3C(=C)CCC[C@]3(C)C[C@]2(O)OC1=O
CH$IUPAC: InChI=1S/C15H20O3/c1-9-5-4-6-14(3)8-15(17)12(7-11(9)14)10(2)13(16)18-15/h11,17H,1,4-8H2,2-3H3/t11-,14+,15-/m0/s1
CH$LINK: INCHIKEY
FBMORZZOJSDNRQ-GLQYFDAESA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 7.912717
AC$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$FOCUSED_ION: PRECURSOR_M/Z 249.148521
PK$SPLASH: splash10-001i-0790000000-482a350081c23366551b
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
69.07135 26.0 26
77.0387 11.0 11
79.05502 25.0 25
81.03281 5.0 5
83.08896 6.0 6
91.05693 25.0 25
93.07068 22.0 22
93.07511 7.0 7
95.08465 11.0 11
95.09071 10.0 10
105.06293 16.0 16
105.06975 22.0 22
107.04603 15.0 15
107.0534 13.0 13
107.07151 5.0 5
107.08517 13.0 13
109.04679 6.0 6
109.06963 14.0 14
111.0789 6.0 6
117.07035 40.0 40
119.08157 20.0 20
119.08889 8.0 8
120.08711 10.0 10
121.06321 23.0 23
123.02943 7.0 7
123.083 10.0 10
125.06155 6.0 6
128.06406 5.0 5
129.07103 19.0 19
133.07106 7.0 7
133.10181 8.0 8
134.07248 20.0 20
135.03111 6.0 6
135.04124 33.0 33
135.04984 23.0 23
135.08182 11.0 11
139.07652 8.0 8
142.08194 12.0 12
143.08408 35.0 35
143.09659 7.0 7
145.09854 17.0 17
147.08308 19.0 19
149.05942 61.0 61
151.07664 8.0 8
153.07054 5.0 5
154.07921 12.0 12
157.09573 19.0 19
158.10524 18.0 18
158.11868 7.0 7
159.11514 47.0 47
160.1254 14.0 14
161.05789 67.0 67
161.08965 8.0 8
161.13411 49.0 49
162.05716 6.0 6
162.06331 10.0 10
163.07347 168.0 168
164.07635 31.0 31
173.10214 9.0 9
174.0717 5.0 5
175.07185 99.0 99
175.11411 9.0 9
183.11563 9.0 9
185.09496 8.0 8
185.12891 41.0 41
185.13719 27.0 27
186.13483 9.0 9
187.11299 8.0 8
187.14627 9.0 9
187.15527 7.0 7
188.14977 7.0 7
189.09058 86.0 86
189.11743 9.0 9
189.12842 9.0 9
190.09254 11.0 11
195.11266 10.0 10
196.11769 6.0 6
203.13934 67.0 67
203.14677 23.0 23
204.13829 10.0 10
213.13039 39.0 39
214.11803 5.0 5
228.814 6.0 6
231.13742 1000.0 999
232.1096 11.0 11
232.13736 72.0 72
232.14536 126.0 126
233.14828 36.0 36
234.1391 8.0 8
249.15163 147.0 147
//