ACCESSION: MSBNK-RIKEN-PR300823
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$SPLASH: splash10-0a4i-0621900000-5385fe7493082e4ef8fc
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  70.06531 18.0 18
  81.0705 9.0 9
  93.0702 5.0 5
  95.08553 11.0 11
  96.08028 6.0 6
  105.07052 8.0 8
  107.08669 28.0 28
  109.10207 74.0 74
  114.09272 41.0 41
  117.07192 6.0 6
  119.0864 12.0 12
  121.10139 48.0 48
  123.11874 17.0 17
  124.11239 55.0 55
  126.12884 102.0 102
  127.1129 12.0 12
  127.12905 10.0 10
  129.07179 7.0 7
  131.08649 28.0 28
  133.10204 54.0 54
  135.1176 11.0 11
  143.08809 36.0 36
  145.10158 36.0 36
  147.11752 88.0 88
  148.11995 11.0 11
  149.13359 45.0 45
  150.13748 6.0 6
  151.11263 7.0 7
  157.10213 196.0 196
  158.10591 29.0 29
  159.11832 49.0 49
  161.13469 14.0 14
  171.11731 39.0 39
  172.11931 5.0 5
  173.13388 21.0 21
  183.11673 11.0 11
  185.13351 15.0 15
  187.1515 6.0 6
  197.1252 7.0 7
  197.13503 26.0 26
  198.14003 6.0 6
  211.14934 17.0 17
  213.16414 15.0 15
  225.16397 20.0 20
  253.19614 321.0 321
  254.20032 75.0 75
  313.21545 21.0 21
  378.315 156.0 156
  379.31842 60.0 60
  380.3154 6.0 6
  396.32843 50.0 50
  397.32996 7.0 7
  438.28311 10.0 10
  438.33667 342.0 342
  439.34009 139.0 139
  440.34805 24.0 24
  456.34775 1000.0 999
  456.40985 13.0 13
//