ACCESSION: MSBNK-Keio_Univ-KO003112
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-0006-9300000000-8e983ea3cc84c24381f4
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  32.200 118812.0 2
  41.200 79208.0 1
  42.100 158416.0 2
  43.100 64356.5 1
  44.000 579208.5 8
  52.800 24752.5 1
  55.300 420792.5 6
  56.200 376238.0 5
  57.300 792080.0 10
  58.300 465347.0 6
  65.200 663367.0 9
  67.000 21044575.5 277
  68.200 3435647.0 45
  68.900 450495.5 6
  70.000 4440598.5 58
  73.700 39604.0 1
  77.000 22292101.5 294
  78.300 84158.5 1
  79.100 3163369.5 42
  79.900 227723.0 3
  81.300 891090.0 12
  82.200 8945553.5 118
  83.100 5594065.0 74
  84.300 84158.5 1
  85.000 29703.0 1
  86.200 173267.5 2
  90.400 29703.0 1
  91.200 45851531.0 604
  93.200 75846610.5 999
  94.100 1178219.0 16
  95.200 11257437.0 148
  96.100 5767332.5 76
  97.200 554456.0 7
  98.200 2089111.0 28
  99.800 14851.5 1
  102.300 79208.0 1
  103.200 13391102.5 176
  105.100 257426.0 3
  107.100 504951.0 7
  108.100 1000001.0 13
  109.200 1589110.5 21
  110.100 133663.5 2
  111.400 133663.5 2
  112.900 39604.0 1
  117.300 49505.0 1
  118.100 14851.5 1
  121.300 3539607.5 47
  122.200 668317.5 9
  123.500 99010.0 1
  124.300 46673314.0 615
  125.200 440594.5 6
  125.900 24752.5 1
  129.400 59406.0 1
  140.200 1292080.5 17
  142.100 6198026.0 82
  156.900 14851.5 1
  290.500 158416.0 2
//