ACCESSION: MSBNK-RIKEN-PR300618
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$SPLASH: splash10-0bt9-1910000000-8d4308e80ea154d0f566
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  77.04161 194.0 194
  79.05619 97.0 97
  81.06924 141.0 141
  91.0474 106.0 106
  91.05534 286.0 286
  93.06787 128.0 128
  93.07482 97.0 97
  105.07107 414.0 414
  109.10589 93.0 93
  111.08173 123.0 123
  114.09305 925.0 924
  119.08483 88.0 88
  120.08797 128.0 128
  121.10552 150.0 150
  131.07927 326.0 326
  133.10051 88.0 88
  135.12184 79.0 79
  143.09297 79.0 79
  144.095 242.0 242
  145.10286 172.0 172
  147.11502 317.0 317
  148.12161 115.0 115
  149.127 101.0 101
  149.15199 75.0 75
  155.08044 145.0 145
  155.09158 106.0 106
  157.09082 115.0 115
  157.10071 1000.0 999
  157.11253 163.0 163
  159.11549 123.0 123
  159.12268 119.0 119
  160.11374 88.0 88
  169.09518 220.0 220
  169.11095 110.0 110
  171.10736 115.0 115
  171.11519 194.0 194
  183.10524 106.0 106
  183.12576 93.0 93
  197.12897 150.0 150
  213.16969 106.0 106
  215.13084 115.0 115
  223.14403 97.0 97
  225.16451 97.0 97
  227.16177 75.0 75
  242.16319 88.0 88
  253.19426 123.0 123
  284.03775 79.0 79
  305.88303 75.0 75
//