MassBank Record: MSBNK-RIKEN-PR301100
ACCESSION: MSBNK-RIKEN-PR301100
RECORD_TITLE: L-Oxonoreleagnine; 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$NAME: L-Oxonoreleagnine
CH$COMPOUND_CLASS: Beta carbolines
CH$FORMULA: C11H10N2O
CH$EXACT_MASS: 186.214
CH$SMILES: OC1=NCCC2=C1NC1=CC=CC=C21
CH$IUPAC: InChI=1S/C11H10N2O/c14-11-10-8(5-6-12-11)7-3-1-2-4-9(7)13-10/h1-4,13H,5-6H2,(H,12,14)
CH$LINK: INCHIKEY
FZHZQHNKCPJTNQ-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.526134
AC$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$FOCUSED_ION: PRECURSOR_M/Z 187.0865894
PK$SPLASH: splash10-00lr-0900000000-d8a2fa893ec241153f41
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
71.14901 14.0 14
72.60664 7.0 7
82.04537 8.0 8
82.05499 17.0 17
89.03355 6.0 6
89.0387 29.0 29
89.55692 8.0 8
90.04072 9.0 9
91.055 15.0 15
93.05265 6.0 6
93.06149 14.0 14
97.12287 7.0 7
102.04559 6.0 6
103.05748 37.0 37
104.05221 15.0 15
104.06078 9.0 9
105.07052 76.0 76
112.2868 6.0 6
114.04154 11.0 11
115.05499 716.0 715
115.1691 8.0 8
116.04918 83.0 83
116.05869 52.0 52
117.05811 717.0 716
118.05788 19.0 19
118.06557 52.0 52
118.2219 11.0 11
119.07105 7.0 7
119.07652 8.0 8
127.03121 11.0 11
127.03815 8.0 8
127.05734 86.0 86
128.04749 34.0 34
128.05829 20.0 20
129.05029 17.0 17
129.05988 41.0 41
130.06599 813.0 812
130.1851 9.0 9
131.06261 25.0 25
131.07133 146.0 146
131.08528 7.0 7
131.88431 6.0 6
132.04355 7.0 7
132.05595 9.0 9
132.08125 1000.0 999
133.08351 110.0 110
133.10501 7.0 7
134.11192 6.0 6
134.724 6.0 6
135.27983 7.0 7
140.05367 90.0 90
141.05025 9.0 9
141.05754 17.0 17
141.97263 8.0 8
142.0313 8.0 8
142.06491 424.0 424
143.06776 147.0 147
143.07608 75.0 75
143.08684 8.0 8
144.03839 10.0 10
144.07971 164.0 164
146.08958 8.0 8
147.3898 7.0 7
152.0506 13.0 13
154.03844 9.0 9
155.56648 6.0 6
157.06094 15.0 15
157.07654 33.0 33
157.08438 16.0 16
158.04663 6.0 6
158.06276 71.0 71
158.08353 338.0 338
159.05956 15.0 15
159.08723 158.0 158
159.09755 132.0 132
160.09024 29.0 29
160.10089 17.0 17
161.061 7.0 7
161.51186 7.0 7
168.06856 8.0 8
169.06763 20.0 20
169.08022 51.0 51
170.05197 11.0 11
170.06487 33.0 33
170.07208 13.0 13
170.08629 23.0 23
170.13605 8.0 8
187.0797 35.0 35
187.0903 37.0 37
//