ACCESSION: MSBNK-Keio_Univ-KO008998
RECORD_TITLE: Hyoscyamine; LC-ESI-IT; MS2; m/z: 290; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H045

CH$NAME: Hyoscyamine
CH$NAME: Daturine
CH$NAME: Duboisine
CH$NAME: L-Hyoscyamine
CH$NAME: L-Tropine tropate
CH$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: CHEBI 17486
CH$LINK: KEGG C02046
CH$LINK: PUBCHEM 5135
CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90

MS$FOCUSED_ION: PRECURSOR_M/Z 290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00di-2900000000-fc8bb26e63b5ceeeaf50
PK$ANNOTATION: m/z struct. num formula mass
  93.1 1 1 C7H9 93.07043
  124.1 1 1 C8H14N 124.11262
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  80.2 543.82 1
  81.1 1748.60 1
  82.1 6577.20 3
  83.2 2288.47 1
  91.1 218630.50 87
  92.1 638.59 1
  93.1 362861.88 144
  94.2 4298.27 2
  95.1 12794.27 5
  96.1 7014.41 3
  97.2 267.92 1
  98.2 358.58 1
  98.9 89.06 1
  103.1 1391.80 1
  104.1 961.59 1
  105.0 475.77 1
  107.1 5777.11 2
  108.0 1431.50 1
  109.2 2263.96 1
  110.2 310.71 1
  113.2 307.02 1
  114.8 285.72 1
  117.1 1451.47 1
  121.1 704.61 1
  122.1 1609.07 1
  123.3 267.53 1
  124.1 2520988.21 999
  125.1 24776.07 10
  126.1 991.97 1
  127.0 301.15 1
  128.1 140.81 1
  129.1 2011.11 1
  131.1 1294.54 1
  134.1 68.42 1
  139.9 220.55 1
  141.0 2878.57 1
  142.1 5121.99 2
  143.0 378.82 1
  143.8 618.96 1
  144.9 312.58 1
  149.1 630.52 1
  153.1 1652.82 1
  156.9 335.89 1
  162.1 157.10 1
  181.1 418.03 1
  183.1 576.06 1
  185.2 921.50 1
  186.1 156.99 1
  211.1 185.46 1
  214.2 15555.45 6
  216.0 64.37 1
  231.9 66.37 1
  242.1 11487.71 5
  254.3 545.20 1
  259.1 359.27 1
  260.2 128337.01 51
  261.3 938.91 1
  272.4 1500.49 1
  290.2 24876.28 10
//