ACCESSION: MSBNK-Keio_Univ-KO003109
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H045

CH$NAME: Hyoscyamine
CH$NAME: Daturine
CH$NAME: L-Hyoscyamine
CH$NAME: L-Tropine tropate
CH$NAME: Duboisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.16779
CH$SMILES: OC[C@@H](C(=O)O[C@@H](C2)C[C@@H](C3)N(C)[C@@H](C3)2)c(c1)cccc1
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15-,16-/m1/s1
CH$LINK: CAS 101-31-5
CH$LINK: KEGG C02046
CH$LINK: NIKKAJI J9.268A
CH$LINK: PUBCHEM SID:5135
CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V

MS$FOCUSED_ION: PRECURSOR_M/Z 290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0090000000-6cc17fd62be0d81fc5c1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  62.700 14851.5 1
  68.800 64356.5 1
  71.100 54455.5 1
  72.800 14851.5 1
  73.900 113861.5 1
  83.200 64356.5 1
  86.400 272277.5 1
  91.200 89109.0 1
  93.200 1460397.5 2
  94.600 24752.5 1
  95.100 74257.5 1
  96.400 29703.0 1
  97.000 14851.5 1
  103.900 34653.5 1
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  109.300 19802.0 1
  111.400 118812.0 1
  112.900 34653.5 1
  121.200 54455.5 1
  124.200 36539640.5 53
  124.900 168317.0 1
  128.800 44554.5 1
  134.800 9901.0 1
  139.000 49505.0 1
  142.000 198020.0 1
  148.300 1014852.5 1
  148.800 24752.5 1
  159.700 29703.0 1
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  191.500 24752.5 1
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  201.000 24752.5 1
  214.000 148515.0 1
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  255.400 39604.0 1
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  260.600 2143566.5 3
  272.200 39604.0 1
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  290.500 687069994.0 999
  291.200 44554.5 1
//