ACCESSION: MSBNK-Keio_Univ-KO003110
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-00dl-1960000000-c9718da0b2d97a585c2b
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  31.900 14851.5 1
  44.000 64356.5 1
  55.900 24752.5 1
  57.300 79208.0 1
  67.000 569307.5 2
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  86.300 297030.0 1
  91.100 5400995.5 16
  93.100 52673320.0 158
  95.100 3524756.0 11
  96.200 2069309.0 6
  97.200 178218.0 1
  98.000 1054456.5 3
  98.600 24752.5 1
  103.200 366337.0 1
  104.100 54455.5 1
  105.100 74257.5 1
  107.200 351485.5 1
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  124.200 332663699.0 999
  125.100 5094064.5 15
  129.000 79208.0 1
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  260.500 7113868.5 21
  272.500 168317.0 1
  290.500 235193304.5 706
//