ACCESSION: MSBNK-RIKEN-PR301223
RECORD_TITLE: Vasicine; 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$NAME: Vasicine
CH$COMPOUND_CLASS: Quinazolines
CH$FORMULA: C₁₁H₁₂N₂O
CH$EXACT_MASS: 188.23
CH$SMILES: O[C@@H]1CCN2CC3=CC=CC=C3N=C12
CH$IUPAC: InChI=1S/C11H12N2O/c14-10-5-6-13-7-8-3-1-2-4-9(8)12-11(10)13/h1-4,10,14H,5-7H2/t10-/m1/s1
CH$LINK: INCHIKEY YIICVSCAKJMMDJ-SNVBAGLBSA-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 2.547517
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 189.1022395

PK$SPLASH: splash10-014i-0900000000-87041561b60f9bd798dd
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  68.05254 11.0 11
  77.03973 23.0 23
  78.04679 9.0 9
  78.34167 9.0 9
  91.04597 12.0 12
  91.05198 42.0 42
  91.05611 43.0 43
  92.0617 12.0 12
  102.03239 11.0 11
  103.05602 11.0 11
  104.04718 44.0 44
  106.06435 10.0 10
  108.9064 14.0 14
  114.09557 15.0 15
  115.05466 17.0 17
  115.55968 10.0 10
  115.64323 10.0 10
  116.03103 9.0 9
  116.04978 138.0 138
  117.05901 150.0 150
  117.07158 11.0 11
  117.98531 10.0 10
  118.03482 11.0 11
  118.06515 1000.0 999
  119.06954 116.0 116
  126.04216 10.0 10
  127.05299 98.0 98
  128.0538 23.0 23
  130.06082 27.0 27
  130.06891 46.0 46
  131.05257 12.0 12
  131.06703 83.0 83
  142.0696 22.0 22
  143.0468 10.0 10
  143.06133 31.0 31
  143.0733 291.0 291
  144.05438 11.0 11
  144.06833 26.0 26
  144.07477 74.0 74
  144.08298 156.0 156
  144.59282 10.0 10
  145.08223 34.0 34
  154.0585 42.0 42
  154.06773 95.0 95
  155.06367 22.0 22
  155.0685 54.0 54
  156.06906 9.0 9
  157.08553 9.0 9
  168.06792 14.0 14
  169.03564 12.0 12
  169.06049 13.0 13
  169.07761 227.0 227
  170.06198 14.0 14
  170.08348 27.0 27
  171.04973 12.0 12
  171.09348 694.0 693
  172.09171 41.0 41
  172.10019 10.0 10
  173.09242 15.0 15
  175.80322 9.0 9
  189.09717 49.0 49
  189.10555 46.0 46
//