ACCESSION: MSBNK-RIKEN-PR300632
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$SPLASH: splash10-0udi-0970000000-c427de33ee8beb631790
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  91.05373 73.0 73
  93.07169 46.0 46
  107.08026 55.0 55
  107.08996 57.0 57
  112.10529 80.0 80
  114.09229 312.0 312
  115.09724 114.0 114
  119.08947 130.0 130
  121.09885 39.0 39
  121.88669 80.0 80
  124.93189 48.0 48
  126.12244 118.0 118
  126.131 71.0 71
  133.10628 169.0 169
  135.09804 39.0 39
  145.06802 57.0 57
  145.10167 55.0 55
  147.12106 114.0 114
  149.09903 62.0 62
  151.11099 48.0 48
  152.10576 68.0 68
  157.0976 128.0 128
  157.10477 166.0 166
  159.11919 205.0 205
  161.08597 46.0 46
  171.11075 123.0 123
  171.12119 50.0 50
  172.11909 66.0 66
  173.13223 82.0 82
  175.11276 128.0 128
  183.11977 41.0 41
  197.10735 68.0 68
  197.13458 180.0 180
  198.13205 73.0 73
  211.15202 103.0 103
  212.14796 46.0 46
  215.17625 82.0 82
  225.15764 57.0 57
  225.17056 71.0 71
  241.15399 43.0 43
  253.19254 1000.0 999
  253.20483 335.0 335
  254.18718 77.0 77
  254.20799 89.0 89
  255.20558 46.0 46
  271.19696 139.0 139
  271.21051 232.0 232
  272.20157 82.0 82
  272.21487 59.0 59
//