ACCESSION: MSBNK-RIKEN-PR301237
RECORD_TITLE: Guan-fu base Y; 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$NAME: Guan-fu base Y
CH$COMPOUND_CLASS: Atisane diterpenoids
CH$FORMULA: C₂₂H₂₉NO₅
CH$EXACT_MASS: 387.476
CH$SMILES: CC(=O)OC1C[C@@]2(C)CN3[C@H]4CC56CC(=C)[C@@H]7C(O)[C@H]5[C@](C1)([C@@H]24)C3[C@@]6(O)C7O
CH$IUPAC: InChI=1S/C22H29NO5/c1-9-4-20-7-12-15-19(3)5-11(28-10(2)24)6-21(15)16(20)14(25)13(9)17(26)22(20,27)18(21)23(12)8-19/h11-18,25-27H,1,4-8H2,2-3H3/t11?,12-,13+,14?,15+,16+,17?,18?,19-,20?,21-,22-/m0/s1
CH$LINK: INCHIKEY XGTNTUKODZZCGL-LFXJTNOVSA-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 3.030383
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 388.2118495

PK$SPLASH: splash10-000l-0139000000-71a358c3e7496563a488
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  93.07031 14.0 14
  105.07065 32.0 32
  121.10401 13.0 13
  131.08652 20.0 20
  144.08038 182.0 182
  145.08485 27.0 27
  149.09566 37.0 37
  158.09488 18.0 18
  254.18846 6.0 6
  263.16528 11.0 11
  264.17426 107.0 107
  265.17816 27.0 27
  282.17667 9.0 9
  282.18829 19.0 19
  292.13519 8.0 8
  292.17001 387.0 387
  293.17233 106.0 106
  310.18195 63.0 63
  311.18298 11.0 11
  323.1889 10.0 10
  324.19452 87.0 87
  325.19946 17.0 17
  328.19113 127.0 127
  329.19504 44.0 44
  352.18869 133.0 133
  353.18442 12.0 12
  353.19925 27.0 27
  370.19373 8.0 8
  370.20886 9.0 9
  388.15979 9.0 9
  388.21158 1000.0 999
  388.2684 7.0 7
//