ACCESSION: MSBNK-RIKEN-PR300518
RECORD_TITLE: Isotalatizidine; 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$NAME: Isotalatizidine
CH$COMPOUND_CLASS: Aconitane-type diterpenoid alkaloids
CH$FORMULA: C₂₃H₃₇NO₅
CH$EXACT_MASS: 407.551
CH$SMILES: CCN1C[C@@]2(COC)CC[C@H](O)[C@@]34C5C[C@H]6C(O)C5[C@](O)(C[C@@H]6OC)C(CC23)C14
CH$IUPAC: InChI=1S/C23H37NO5/c1-4-24-10-21(11-28-2)6-5-17(25)23-13-7-12-15(29-3)9-22(27,18(13)19(12)26)14(20(23)24)8-16(21)23/h12-20,25-27H,4-11H2,1-3H3/t12-,13?,14?,15+,16?,17+,18?,19?,20?,21-,22+,23-/m1/s1
CH$LINK: INCHIKEY RBSZCNOWHDHRFZ-CFIIAAHPSA-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 2.906267
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 408.2744497

PK$SPLASH: splash10-0a4l-0009700000-3cf083605ee7fe3f9ef0
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  58.06564 22.0 22
  72.08155 8.0 8
  98.0968 30.0 30
  108.07935 19.0 19
  128.10934 7.0 7
  131.08565 6.0 6
  140.10789 5.0 5
  143.08444 8.0 8
  154.12277 17.0 17
  157.10182 7.0 7
  167.0909 5.0 5
  169.1002 6.0 6
  171.11803 8.0 8
  181.09987 11.0 11
  183.11792 13.0 13
  195.11595 10.0 10
  197.13319 14.0 14
  207.11467 6.0 6
  209.13008 7.0 7
  223.15123 7.0 7
  225.12743 9.0 9
  251.14682 12.0 12
  257.14664 6.0 6
  279.17603 7.0 7
  283.17224 7.0 7
  297.18698 9.0 9
  308.19989 7.0 7
  326.21481 14.0 14
  340.21872 9.0 9
  340.23273 18.0 18
  344.22235 7.0 7
  358.22192 12.0 12
  358.23474 30.0 30
  358.24884 23.0 23
  359.24445 15.0 15
  362.2338 9.0 9
  372.25317 56.0 56
  373.26035 12.0 12
  390.22342 11.0 11
  390.26331 802.0 801
  391.2634 155.0 155
  391.27844 67.0 67
  392.25681 7.0 7
  392.27744 29.0 29
  408.22424 15.0 15
  408.27319 1000.0 999
  408.3244 8.0 8
//