MassBank Record: MSBNK-RIKEN-PR301407
ACCESSION: MSBNK-RIKEN-PR301407
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: registered in RIKEN PlaSMA
CH$NAME: Dehydrosalsolidine
CH$COMPOUND_CLASS: Dihydroisoquinolines
CH$FORMULA: C12H15NO2
CH$EXACT_MASS: 205.257
CH$SMILES: COC1=C(OC)C=C2C(C)=NCCC2=C1
CH$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$CHROMATOGRAPHY: RETENTION_TIME 2.931217
AC$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$FOCUSED_ION: PRECURSOR_M/Z 206.1175552
PK$SPLASH: splash10-0006-0900000000-b17909df4897b2fadc70
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
91.05366 25.0 25
103.0555 6.0 6
105.06909 11.0 11
115.05004 9.0 9
115.05645 6.0 6
116.05901 11.0 11
117.05744 7.0 7
117.06679 12.0 12
118.0648 6.0 6
119.04467 6.0 6
119.05064 18.0 18
121.06493 19.0 19
127.05544 9.0 9
127.06087 6.0 6
130.06424 12.0 12
131.07162 5.0 5
132.08073 82.0 82
132.08763 21.0 21
133.07866 11.0 11
133.08737 26.0 26
133.09552 13.0 13
144.08086 113.0 113
145.06351 9.0 9
145.08876 326.0 326
146.05807 9.0 9
146.0869 22.0 22
146.09436 22.0 22
147.04755 8.0 8
147.06593 25.0 25
147.07321 20.0 20
148.04276 9.0 9
148.07143 11.0 11
148.08089 10.0 10
149.05907 7.0 7
149.07306 5.0 5
160.07529 67.0 67
161.06625 13.0 13
161.08311 121.0 121
162.09135 489.0 489
163.09286 63.0 63
172.07877 6.0 6
173.08607 50.0 50
174.09148 73.0 73
175.06403 7.0 7
175.07413 6.0 6
175.09778 11.0 11
176.05963 7.0 7
176.07167 61.0 61
177.07832 8.0 8
188.0491 7.0 7
188.06555 62.0 62
188.07545 65.0 65
189.07262 16.0 16
190.08601 1000.0 999
191.09232 264.0 264
192.09196 10.0 10
192.10098 14.0 14
193.10368 6.0 6
206.10126 11.0 11
206.11839 99.0 99
//