MassBank Record: MSBNK-RIKEN-PR301380
ACCESSION: MSBNK-RIKEN-PR301380
RECORD_TITLE: Vasicinone; 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$NAME: Vasicinone
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C11H10N2O2
CH$EXACT_MASS: 202.213
CH$SMILES: OC1CCN2C1=NC1=CC=CC=C1C2=O
CH$IUPAC: InChI=1S/C11H10N2O2/c14-9-5-6-13-10(9)12-8-4-2-1-3-7(8)11(13)15/h1-4,9,14H,5-6H2
CH$LINK: INCHIKEY
SDIVYZXRQHWCKF-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.423867
AC$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$FOCUSED_ION: PRECURSOR_M/Z 203.081504
PK$SPLASH: splash10-0f89-2900000000-1212f3e80ed5d93d790a
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
63.02772 150.0 150
76.03262 275.0 275
77.03726 170.0 170
77.59014 111.0 111
82.03037 464.0 464
89.04054 118.0 118
102.03223 353.0 353
102.04223 157.0 157
103.05688 542.0 541
113.04409 163.0 163
114.03603 216.0 216
117.04958 124.0 124
117.05894 118.0 118
118.05402 176.0 176
118.06547 131.0 131
118.25466 111.0 111
119.05948 111.0 111
120.04532 275.0 275
128.04439 111.0 111
128.05429 137.0 137
130.06709 1000.0 999
131.06984 111.0 111
140.05034 242.0 242
141.05968 405.0 405
155.04916 118.0 118
155.05872 157.0 157
156.06436 144.0 144
166.04063 118.0 118
186.07729 163.0 163
203.0918 144.0 144
//