MassBank Record: MSBNK-RIKEN-PR301249
ACCESSION: MSBNK-RIKEN-PR301249
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-0139000000-744e1c3a7bf0e600f90b
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
105.07124 39.0 39
121.10207 17.0 17
131.0863 14.0 14
144.08127 138.0 138
145.08531 16.0 16
149.09512 28.0 28
158.09792 15.0 15
264.17615 121.0 121
265.17596 26.0 26
265.18506 8.0 8
282.18561 26.0 26
282.20001 6.0 6
292.13202 7.0 7
292.16965 366.0 366
293.17288 79.0 79
294.16763 5.0 5
310.18204 59.0 59
311.18912 10.0 10
324.19788 71.0 71
325.20071 18.0 18
328.19083 132.0 132
329.186 9.0 9
329.19989 19.0 19
352.19165 134.0 134
353.19528 39.0 39
370.22241 6.0 6
388.15543 8.0 8
388.21295 1000.0 999
388.27393 6.0 6
//