ACCESSION: MSBNK-RIKEN_ReSpect-PS087305
RECORD_TITLE: Solasod-5-en-3beta-ol, Purapuridine, Solancarpidine, Solasodine, Salasodine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Wako/MP Bio, 593-27041/156634 .
COMMENT: PRIMe compound in-house ID S0347
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Solasod-5-en-3beta-ol
CH$NAME: Purapuridine
CH$NAME: Solancarpidine
CH$NAME: Solasodine
CH$NAME: Salasodine
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Steroid CLASS3 Solancarpidine
CH$FORMULA: C₂₇H₄₃NO₂
CH$EXACT_MASS: 413.646
CH$SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
CH$IUPAC: InChI=1S/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3
CH$LINK: CAS 126-17-0
CH$LINK: KEGG C10822
CH$LINK: PUBCHEM CID:442985
CH$LINK: INCHIKEY KWVISVAMQJWJSZ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 414.6

PK$SPLASH: splash10-08mi-3921500000-80f4621ac02da2a6b1d4
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  43.0 1907.0 32
  57.0 2159.0 37
  58.0 2927.0 50
  67.0 3593.0 61
  69.0 10679.0 181
  70.0 35023.0 595
  81.0 5539.0 94
  93.0 4181.0 71
  95.0 7096.0 121
  96.0 2697.0 46
  97.0 2100.0 36
  105.0 2804.0 48
  107.0 7641.0 130
  108.0 2481.0 42
  109.0 14569.0 248
  113.0 2507.0 43
  114.0 11147.0 189
  119.0 3849.0 65
  120.0 3656.0 62
  121.0 12750.0 217
  123.0 2946.0 50
  124.0 7996.0 136
  125.0 2317.0 39
  126.0 8454.0 144
  131.0 3347.0 57
  132.0 2200.0 37
  133.0 14672.0 249
  143.0 2654.0 45
  145.0 7590.0 129
  146.0 2145.0 36
  147.0 12014.0 204
  149.0 2088.0 35
  151.0 2808.0 48
  156.0 3662.0 62
  157.0 22831.0 388
  158.0 2811.0 48
  159.0 12294.0 209
  171.0 4070.0 69
  173.0 2546.0 43
  175.0 7605.0 129
  185.0 2011.0 34
  197.0 4107.0 70
  211.0 2442.0 41
  252.0 5834.0 99
  253.0 19603.0 333
  254.0 2139.0 36
  270.0 3261.0 55
  271.0 10272.0 175
  272.0 2038.0 35
  395.0 3817.0 65
  396.0 11535.0 196
  397.0 6621.0 113
  411.0 4027.0 68
  412.0 5193.0 88
  413.0 18863.0 321
  414.0 58785.0 999
  415.0 22063.0 375
  416.0 3776.0 64
//