ACCESSION: MSBNK-RIKEN-PR301218
RECORD_TITLE: Acetylaconitine; 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$NAME: Acetylaconitine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C₃₆H₄₉NO₁₂
CH$EXACT_MASS: 687.783
CH$SMILES: CCN1CC2(COC)[C@H]3C(OC)C4[C@@H]1C3([C@@H]1C[C@@]3(O)C(OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)C(O)[C@@H]3OC)C(CC2OC(C)=O)OC
CH$IUPAC: InChI=1S/C36H49NO12/c1-8-37-16-33(17-43-4)22(47-18(2)38)14-23(44-5)35-21-15-34(42)30(48-32(41)20-12-10-9-11-13-20)24(21)36(49-19(3)39,29(40)31(34)46-7)25(28(35)37)26(45-6)27(33)35/h9-13,21-31,40,42H,8,14-17H2,1-7H3/t21-,22?,23?,24-,25?,26?,27-,28-,29?,30?,31+,33?,34-,35?,36-/m1/s1
CH$LINK: INCHIKEY RIPYIJVYDYCPKW-WEVHBWGYSA-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 6.173483
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 688.3327525

PK$SPLASH: splash10-000i-0000009000-adfa19efaffd8c890fc0
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  105.03394 5.0 5
  476.24286 6.0 6
  536.26251 21.0 21
  537.26361 6.0 6
  568.28833 24.0 24
  596.26752 8.0 8
  596.29407 17.0 17
  597.28656 9.0 9
  628.31042 108.0 108
  629.31238 42.0 42
  630.31885 10.0 10
  688.23102 5.0 5
  688.33344 1000.0 999
  688.41309 13.0 13
//