ACCESSION: MSBNK-RIKEN-PR300576
RECORD_TITLE: Hypaconitine; 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$NAME: Hypaconitine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C₃₃H₄₅NO₁₀
CH$EXACT_MASS: 615.72
CH$SMILES: COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)C7=CC=CC=C7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)C4N(C)C2)[C@@H](O)[C@@H]6OC
CH$IUPAC: InChI=1S/C33H45NO10/c1-17(35)44-33-21-19(14-31(38,28(42-6)26(33)36)27(21)43-29(37)18-10-8-7-9-11-18)32-20(40-4)12-13-30(16-39-3)15-34(2)25(32)22(33)23(41-5)24(30)32/h7-11,19-28,36,38H,12-16H2,1-6H3/t19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: INCHIKEY FIDOCHXHMJHKRW-VHQVDBNASA-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 5.970783
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 616.3116231

PK$SPLASH: splash10-066r-0000198000-87b835bd0fe8d238af87
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  105.03421 11.0 11
  338.16675 27.0 27
  338.1785 63.0 63
  339.16672 9.0 9
  339.18414 8.0 8
  342.20908 6.0 6
  464.22958 6.0 6
  464.24573 10.0 10
  492.24515 31.0 31
  496.22604 6.0 6
  496.26474 38.0 38
  496.28433 18.0 18
  497.27383 13.0 13
  524.26556 182.0 182
  525.26996 64.0 64
  526.26569 10.0 10
  556.17108 5.0 5
  556.22302 11.0 11
  556.29315 490.0 490
  557.29834 156.0 156
  558.28418 26.0 26
  558.30609 14.0 14
  558.32666 5.0 5
  584.28436 62.0 62
  585.26666 11.0 11
  585.29236 18.0 18
  586.30518 7.0 7
  616.2226 8.0 8
  616.31421 1000.0 999
  616.37781 5.0 5
//