ACCESSION: MSBNK-RIKEN_NPDepo-CB000383
RECORD_TITLE: Solanidine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C27H43NO
COMMENT: Bottle Name:Solanidine
COMMENT: PRIME Parent Name:Solanidine
COMMENT: PRIME in-house No.:S0346
COMMENT: SubCategory_DNP: The sterols, Cholestanes

CH$NAME: Solanidin
CH$NAME: Solatubine
CH$NAME: Solatubin
CH$NAME: Solanid-5-en-3beta-ol
CH$NAME: 22R,25S-Solanidanine
CH$NAME: Solanidine
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C₂₇H₄₃NO
CH$EXACT_MASS: 397.6499
CH$SMILES: C[C@H]1CCC2[C@@H](C)[C@H]3[C@H](CC4[C@@H]5CC=C6CC(O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1
CH$IUPAC: InChI=1S/C27H43NO/c1-16-5-8-23-17(2)25-24(28(23)15-16)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h6,16-17,19-25,29H,5,7-15H2,1-4H3/t16-,17+,19?,20+,21-,22?,23?,24-,25-,26-,27-/m0/s1
CH$LINK: CAS 80-78-4
CH$LINK: CHEMSPIDER 59150 455985
CH$LINK: INCHIKEY JVKYZPBMZPJNAJ-XGNLVQFCSA-N

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0009000000-6ad169d41588ca03dae6
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  395.7000 260970.1250 22
  395.8000 284835.4688 24
  395.9000 298963.7188 25
  396.0000 334772.3438 29
  396.1000 429639.7188 37
  396.2000 312795.0000 27
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  396.4000 269519.2188 23
  396.5000 290647.9375 25
  397.4000 1027524.8750 91
  397.5000 4445847.5000 398
  397.6000 8921988.0000 801
  397.7000 10024629.0000 900
  397.8000 10352741.0000 930
  397.9000 10572049.0000 949
  398.0000 10476968.0000 941
  398.1000 10861489.0000 975
  398.2000 11118277.0000 999
  398.3000 10841376.0000 974
  398.4000 10277920.0000 923
  398.5000 9951125.0000 894
  398.6000 7712620.5000 692
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  400.9000 258721.4531 22
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  831.7000 343427.5313 29
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  832.0000 324229.1250 28
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  832.7000 257597.1406 22
  833.0000 255518.2031 21
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  833.2000 280804.8750 24
  833.3000 308806.8438 26
  833.4000 265509.8438 22
//