MassBank Record: MSBNK-RIKEN-PR311168
ACCESSION: MSBNK-RIKEN-PR311168
RECORD_TITLE: Dehydrosalsolidine; 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-1
CH$NAME: Dehydrosalsolidine
CH$COMPOUND_CLASS: Others
CH$FORMULA: C12H15NO2
CH$EXACT_MASS: 205.257
CH$SMILES: COC1=CC2=C(C=C1OC)C(C)=NCC2
CH$IUPAC: InChI=1S/C12H15NO2/c1-8-10-7-12(15-3)11(14-2)6-9(10)4-5-13-8/h6-7H,4-5H2,1-3H3
CH$LINK: INCHIKEY
VASUQTGZAPZKFK-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 2.93
AC$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$FOCUSED_ION: PRECURSOR_M/Z 206.11756
PK$SPLASH: splash10-0a4i-0690000000-3612d8ae6d7ad0fd5412
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
71.61298 22.0 1
75.02518 25.0 1
91.05326 60.0 2
93.07362 50.0 2
103.0519 66.0 3
105.06982 43.0 2
107.04816 33.0 1
115.05434 95.0 4
115.06445 25.0 1
116.05431 38.0 2
116.06213 46.0 2
117.05797 104.0 4
117.07694 21.0 1
119.04715 87.0 4
119.07076 21.0 1
121.06104 21.0 1
121.06737 24.0 1
121.092 25.0 1
127.05333 38.0 2
128.03998 20.0 1
130.0573 20.0 1
130.07164 20.0 1
132.06035 17.0 1
132.08078 538.0 22
133.07648 18.0 1
133.08594 86.0 4
133.09421 85.0 3
133.98907 18.0 1
134.07362 17.0 1
134.09496 17.0 1
134.10017 22.0 1
135.08443 18.0 1
142.29922 23.0 1
143.04953 23.0 1
143.07402 20.0 1
144.04988 19.0 1
144.06956 60.0 2
144.08116 377.0 15
144.13596 17.0 1
145.08208 356.0 15
145.08875 1279.0 53
146.0213 20.0 1
146.05524 27.0 1
146.06522 166.0 7
146.08771 144.0 6
146.1002 25.0 1
147.03935 19.0 1
147.06969 148.0 6
147.08038 23.0 1
148.03722 68.0 3
148.05466 38.0 2
148.06535 35.0 1
149.05112 23.0 1
150.06731 55.0 2
157.06517 40.0 2
157.12343 35.0 1
157.16272 19.0 1
158.00755 25.0 1
159.07678 20.0 1
160.07651 381.0 16
160.08739 83.0 3
161.07834 174.0 7
161.08861 78.0 3
161.87917 19.0 1
162.05798 18.0 1
162.0912 2300.0 94
163.05008 22.0 1
163.08531 96.0 4
163.09399 84.0 3
163.10318 31.0 1
163.23817 27.0 1
164.06 20.0 1
164.10297 18.0 1
165.09908 18.0 1
166.09006 20.0 1
173.08463 361.0 15
174.05081 40.0 2
174.05939 87.0 4
174.0914 667.0 27
175.05782 18.0 1
175.06671 36.0 1
175.097 120.0 5
175.25345 18.0 1
176.05481 18.0 1
176.06717 95.0 4
176.07831 118.0 5
178.11407 24.0 1
178.12228 17.0 1
184.99016 17.0 1
188.06363 115.0 5
188.07117 177.0 7
189.07576 166.0 7
189.6805 23.0 1
190.08752 5720.0 235
191.03348 33.0 1
191.04166 19.0 1
191.05675 21.0 1
191.07068 34.0 1
191.09357 2920.0 120
191.9185 24.0 1
191.96486 28.0 1
192.08122 19.0 1
192.09486 259.0 11
192.12086 21.0 1
192.19493 17.0 1
192.9529 18.0 1
193.08659 19.0 1
193.10645 17.0 1
194.10696 22.0 1
204.09805 17.0 1
205.09593 27.0 1
205.79556 20.0 1
206.02316 19.0 1
206.07414 61.0 3
206.08592 47.0 2
206.11761 24335.0 999
206.14035 30.0 1
206.15923 552.0 23
206.28748 34.0 1
//