ACCESSION: MSBNK-RIKEN-PR300612
RECORD_TITLE: Mesaconitine; 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$NAME: Mesaconitine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C₃₃H₄₅NO₁₁
CH$EXACT_MASS: 631.719
CH$SMILES: COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@]3([C@@H]1C[C@@]3(O)[C@H](OC(=O)C5=CC=CC=C5)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]3OC)[C@H](C[C@H]2O)OC
CH$IUPAC: InChI=1S/C33H45NO11/c1-16(35)45-33-21-18(13-31(39,28(43-6)26(33)37)27(21)44-29(38)17-10-8-7-9-11-17)32-20(41-4)12-19(36)30(15-40-3)14-34(2)25(32)22(33)23(42-5)24(30)32/h7-11,18-28,36-37,39H,12-15H2,1-6H3/t18-,19-,20+,21-,22+,23+,24-,25?,26+,27-,28+,30+,31-,32+,33-/m1/s1
CH$LINK: INCHIKEY XUHJBXVYNBQQBD-TUWOXVOMSA-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 5.611533
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 632.3065377

PK$SPLASH: splash10-0089-0000079000-1788fac0337734d636fd
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  105.03426 12.0 12
  336.16989 5.0 5
  354.17078 32.0 32
  355.17191 8.0 8
  462.23126 7.0 7
  480.23523 6.0 6
  490.23431 7.0 7
  508.23923 13.0 13
  509.24045 6.0 6
  512.2616 43.0 43
  513.26514 12.0 12
  522.23212 11.0 11
  522.25311 34.0 34
  523.25439 5.0 5
  540.26117 58.0 58
  541.25043 7.0 7
  541.27441 9.0 9
  554.27362 11.0 11
  572.21362 11.0 11
  572.28638 400.0 400
  573.22852 6.0 6
  573.28906 152.0 152
  574.29291 48.0 48
  575.28918 7.0 7
  582.27106 27.0 27
  583.27594 9.0 9
  600.27667 11.0 11
  632.18494 5.0 5
  632.216 7.0 7
  632.2431 12.0 12
  632.3092 1000.0 999
  632.38556 12.0 12
//