ACCESSION: MSBNK-RIKEN-PR300613
RECORD_TITLE: N-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$NAME: N-Acetylsolasodine
CH$COMPOUND_CLASS: Spirosolanes and derivatives
CH$FORMULA: C₂₉H₄₅NO₃
CH$EXACT_MASS: 455.683
CH$SMILES: CC1C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC23C)OC11CCC(C)CN1C(C)=O
CH$IUPAC: InChI=1S/C29H45NO3/c1-17-8-13-29(30(16-17)19(3)31)18(2)26-25(33-29)15-24-22-7-6-20-14-21(32)9-11-27(20,4)23(22)10-12-28(24,26)5/h6,17-18,21-26,32H,7-16H2,1-5H3
CH$LINK: INCHIKEY JXAZKNVJWYDQJY-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 7.362
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$SPLASH: splash10-0udi-0970000000-da3d273eb9fd06f27640
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  105.06524 53.0 53
  107.08407 86.0 86
  109.09679 49.0 49
  109.10381 141.0 141
  114.08903 330.0 330
  115.09209 31.0 31
  117.06503 67.0 67
  121.09807 28.0 28
  121.10765 36.0 36
  126.12598 30.0 30
  133.09799 42.0 42
  135.11812 31.0 31
  142.75967 31.0 31
  143.08481 36.0 36
  144.10007 31.0 31
  145.10692 55.0 55
  145.11383 31.0 31
  147.11639 80.0 80
  149.14183 34.0 34
  151.10803 41.0 41
  157.09769 116.0 116
  157.10512 213.0 213
  158.10126 39.0 39
  159.11617 67.0 67
  171.11443 114.0 114
  173.1329 144.0 144
  175.11336 39.0 39
  176.11714 28.0 28
  183.11748 36.0 36
  184.13245 42.0 42
  195.81467 44.0 44
  196.12787 45.0 45
  197.13631 171.0 171
  198.136 31.0 31
  211.14737 63.0 63
  212.15213 27.0 27
  213.16643 39.0 39
  225.16075 44.0 44
  225.17242 38.0 38
  242.16388 44.0 44
  248.4319 31.0 31
  252.96294 53.0 53
  253.14185 31.0 31
  253.1646 61.0 61
  253.19917 1000.0 999
  253.62978 36.0 36
  254.20009 210.0 210
  271.18875 83.0 83
  271.21954 38.0 38
  272.20724 97.0 97
  272.22153 31.0 31
//