ACCESSION: MSBNK-RIKEN-PR300558
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$SPLASH: splash10-066r-0000098000-6bf87a2b774d5c30c627
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  105.03401 12.0 12
  338.17496 79.0 79
  339.17822 15.0 15
  342.20551 5.0 5
  460.21521 7.0 7
  464.23883 12.0 12
  464.25745 6.0 6
  465.24399 5.0 5
  492.23947 26.0 26
  493.24115 8.0 8
  496.2673 47.0 47
  497.26538 9.0 9
  524.26251 174.0 174
  524.28217 36.0 36
  525.26477 59.0 59
  525.29248 8.0 8
  526.25623 10.0 10
  526.27576 7.0 7
  556.21881 8.0 8
  556.23383 5.0 5
  556.29053 463.0 463
  557.29565 162.0 162
  558.26886 7.0 7
  558.28418 16.0 16
  558.30585 28.0 28
  584.27704 41.0 41
  584.29669 32.0 32
  585.28308 17.0 17
  585.31195 6.0 6
  586.30115 6.0 6
  616.22705 12.0 12
  616.25342 14.0 14
  616.31085 1000.0 999
  616.38074 10.0 10
//