MassBank Record: MSBNK-RIKEN-PR303497
ACCESSION: MSBNK-RIKEN-PR303497
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: splash10-08i0-1900000000-779abbafd93d8b3cbc85
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
67.05598 73.0 73
69.07128 47.0 47
77.04254 49.0 49
78.26286 37.0 37
79.05578 340.0 340
81.07117 103.0 103
91.04782 67.0 67
91.05472 159.0 159
91.05965 119.0 119
92.05714 39.0 39
93.07069 198.0 198
93.07689 34.0 34
94.0668 35.0 35
95.08364 239.0 239
103.0558 52.0 52
103.06018 52.0 52
104.05547 37.0 37
105.06739 550.0 549
105.07502 144.0 144
107.05 362.0 362
107.08607 216.0 216
108.08344 47.0 47
108.089 35.0 35
115.05238 84.0 84
115.05798 30.0 30
116.06176 50.0 50
117.07066 289.0 289
118.08147 84.0 84
118.83781 43.0 43
119.07491 32.0 32
119.08597 194.0 194
119.98974 37.0 37
120.08973 37.0 37
121.06303 235.0 235
121.09087 37.0 37
123.05083 32.0 32
123.07813 63.0 63
128.06233 151.0 151
129.07123 360.0 360
131.07829 62.0 62
131.08376 82.0 82
132.08516 45.0 45
133.06407 104.0 104
133.10416 75.0 75
135.04649 289.0 289
135.07796 134.0 134
136.08344 39.0 39
137.05864 34.0 34
138.70811 34.0 34
141.06586 144.0 144
142.07265 104.0 104
142.08211 82.0 82
143.0885 34.0 34
143.09518 50.0 50
144.09047 101.0 101
144.09462 39.0 39
145.05899 35.0 35
145.09477 69.0 69
145.1033 37.0 37
146.07147 37.0 37
147.07597 37.0 37
147.11021 101.0 101
149.0686 121.0 121
150.05922 114.0 114
152.08345 69.0 69
155.08693 181.0 181
157.09663 159.0 159
157.10374 160.0 160
158.0696 34.0 34
158.1006 34.0 34
158.11171 35.0 35
158.11938 37.0 37
159.07224 97.0 97
159.08101 134.0 134
159.10378 32.0 32
159.11339 65.0 65
159.12364 90.0 90
160.09071 43.0 43
161.06041 362.0 362
161.09387 209.0 209
161.14084 34.0 34
162.06721 99.0 99
162.09447 34.0 34
163.07501 1000.0 999
164.07892 34.0 34
165.0694 134.0 134
170.09891 39.0 39
170.10948 93.0 93
171.11192 103.0 103
173.0994 142.0 142
175.07829 183.0 183
177.09085 41.0 41
179.07826 62.0 62
180.0876 39.0 39
183.07933 41.0 41
183.10472 41.0 41
184.08594 47.0 47
185.12822 32.0 32
185.13533 65.0 65
185.14537 37.0 37
186.5426 32.0 32
187.10869 121.0 121
188.11888 76.0 76
189.0932 183.0 183
189.1259 82.0 82
190.13741 37.0 37
203.14099 47.0 47
213.13141 90.0 90
231.1418 34.0 34
//