MassBank Record: PR300783

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O-Acetylsolasodine; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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-SA NC
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
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  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
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  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
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  197.13986 8.0 8
  211.14923 15.0 15
  213.16478 9.0 9
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  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
//