ACCESSION: MSBNK-Keio_Univ-KO003111
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dl-7900000000-6b5c54fcb6d866ec2a72
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  44.100 430693.5 2
  55.100 168317.0 1
  56.000 198020.0 1
  57.200 618812.5 3
  58.100 297030.0 1
  64.900 193069.5 1
  67.100 8891098.0 38
  68.100 970298.0 4
  69.100 252475.5 1
  69.900 3079211.0 13
  73.700 74257.5 1
  77.000 7797037.5 33
  79.100 2004952.5 8
  79.900 99010.0 1
  81.200 648515.5 3
  82.200 7643572.0 32
  83.300 4613866.0 20
  84.900 24752.5 1
  86.200 262376.5 1
  86.800 14851.5 1
  90.200 29703.0 1
  91.100 32955478.5 139
  93.100 135302115.5 572
  94.200 534654.0 2
  95.100 13059419.0 55
  96.000 7212878.5 30
  96.900 485149.0 2
  98.200 2707923.5 11
  99.900 39604.0 1
  102.900 5549510.5 23
  105.100 376238.0 2
  107.000 970298.0 4
  108.000 485149.0 2
  109.100 1712873.0 7
  110.500 222772.5 1
  111.200 237624.0 1
  117.400 128713.0 1
  121.200 8019810.0 34
  122.400 806931.5 3
  124.200 236282414.5 999
  125.200 4099014.0 17
  129.000 138614.0 1
  130.800 183168.5 1
  140.200 1420793.5 6
  141.000 89109.0 1
  142.300 8638622.5 37
  145.200 9901.0 1
  147.900 84158.5 1
  148.800 84158.5 1
  157.300 69307.0 1
  160.400 29703.0 1
  162.500 29703.0 1
  183.400 79208.0 1
  214.400 1004951.5 4
  242.100 123762.5 1
  259.500 183168.5 1
  260.500 1069308.0 5
  272.400 108911.0 1
  290.400 11722784.0 50
//