MassBank Record: PR300803

Home Search Record Index

O-Acetylsolasodine; LC-ESI-QTOF; MS2

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

ACCESSION: PR300803
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: 455.6829999999999927240423858165740966796875
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$FOCUSED_ION: PRECURSOR_M/Z 456.3472208
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0621900000-059d1d698eae8570c86d
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  70.06686 19.0 19
  81.0712 12.0 12
  93.07087 10.0 10
  95.08733 15.0 15
  96.08354 6.0 6
  99.0811 5.0 5
  105.07097 12.0 12
  107.08614 32.0 32
  109.10226 71.0 71
  114.0926 49.0 49
  119.08594 8.0 8
  121.10202 48.0 48
  123.11745 22.0 22
  124.1132 54.0 54
  126.12867 98.0 98
  127.11326 11.0 11
  129.07115 5.0 5
  131.08823 18.0 18
  133.10185 52.0 52
  135.1199 9.0 9
  143.08705 37.0 37
  145.10258 32.0 32
  147.11798 89.0 89
  148.12151 15.0 15
  149.13243 39.0 39
  157.10193 195.0 195
  158.10556 27.0 27
  159.11687 52.0 52
  161.13319 9.0 9
  171.11842 31.0 31
  173.13289 17.0 17
  183.11609 14.0 14
  185.13058 10.0 10
  197.13412 33.0 33
  199.15027 6.0 6
  211.15012 20.0 20
  213.16551 13.0 13
  224.15408 5.0 5
  225.16672 18.0 18
  226.1684 5.0 5
  251.18245 6.0 6
  253.19604 320.0 320
  254.19991 81.0 81
  255.20326 8.0 8
  313.21698 27.0 27
  378.31717 167.0 167
  379.30472 20.0 20
  379.32254 46.0 46
  380.3241 7.0 7
  396.32785 43.0 43
  397.33261 12.0 12
  438.33755 356.0 356
  439.34082 119.0 119
  440.34357 26.0 26
  456.29663 6.0 6
  456.34784 1000.0 999
  456.40912 14.0 14
//