ACCESSION: MSBNK-RIKEN-PR300783
RECORD_TITLE: O-Acetylsolasodine; 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$NAME: O-Acetylsolasodine
CH$COMPOUND_CLASS: Spirosolanes and derivatives
CH$FORMULA: C₂₉H₄₅NO₃
CH$EXACT_MASS: 455.683
CH$SMILES: CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC(C)=O)OC11CCC(C)CN1
CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30-16-17)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32-19(3)31)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,30H,7-16H2,1-5H3
CH$LINK: INCHIKEY MCQNPWNREVNWDQ-UHFFFAOYSA-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 8.160717
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 456.3472208

PK$SPLASH: splash10-0a4i-0621900000-e8bcf4cd0eb6af22af9f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  70.06566 17.0 17
  81.07145 17.0 17
  93.0722 7.0 7
  95.08749 11.0 11
  105.07178 9.0 9
  107.08652 31.0 31
  109.10185 76.0 76
  110.10482 7.0 7
  114.09239 40.0 40
  117.07083 8.0 8
  119.08339 5.0 5
  121.10262 43.0 43
  122.10624 6.0 6
  123.11671 17.0 17
  124.11244 46.0 46
  125.11675 7.0 7
  126.12844 91.0 91
  127.11292 6.0 6
  127.1315 17.0 17
  131.08711 26.0 26
  133.10234 53.0 53
  135.1181 12.0 12
  143.08617 36.0 36
  145.10222 33.0 33
  147.11795 80.0 80
  148.12169 13.0 13
  149.13315 38.0 38
  157.10191 190.0 190
  158.10556 32.0 32
  159.11758 51.0 51
  161.13304 10.0 10
  171.11652 34.0 34
  173.13324 14.0 14
  183.11119 5.0 5
  183.11963 7.0 7
  185.13165 9.0 9
  197.13184 25.0 25
  197.13986 8.0 8
  211.14923 15.0 15
  213.16478 9.0 9
  225.16217 19.0 19
  253.19565 312.0 312
  254.20021 79.0 79
  255.2032 8.0 8
  313.20703 6.0 6
  313.22034 20.0 20
  314.22177 8.0 8
  378.315 159.0 159
  379.31943 66.0 66
  396.32553 43.0 43
  397.33035 10.0 10
  438.33606 344.0 344
  439.34036 136.0 136
  440.34155 21.0 21
  456.28644 7.0 7
  456.34741 1000.0 999
  456.40848 20.0 20
//