ACCESSION: MSBNK-Keio_Univ-KO002224
RECORD_TITLE: Atropine; 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 A080

CH$NAME: Atropine
CH$NAME: dl-Hyoscyamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₃NO₃
CH$EXACT_MASS: 289.16779
CH$SMILES: OCC(C(=O)OC(C2)CC(C3)N(C)C(C3)2)c(c1)cccc1
CH$IUPAC: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16?
CH$LINK: CAS 51-55-8
CH$LINK: CHEBI 16684
CH$LINK: KEGG C01479
CH$LINK: NIKKAJI J231.179H
CH$LINK: PUBCHEM SID:4651
CH$LINK: INCHIKEY RKUNBYITZUJHSG-SPUOUPEWSA-N
CH$LINK: COMPTOX DTXSID4020113

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$SPLASH: splash10-0006-0090000000-661bc87f4d92ae6353d7
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.100 69307.0 1
  68.700 24752.5 1
  71.000 49505.0 1
  73.200 24752.5 1
  74.100 212871.5 1
  79.200 14851.5 1
  83.000 14851.5 1
  85.300 44554.5 1
  90.800 29703.0 1
  93.100 717822.5 2
  104.300 623763.0 2
  110.300 24752.5 1
  111.300 64356.5 1
  113.100 54455.5 1
  119.200 24752.5 1
  120.100 39604.0 1
  124.200 15955461.5 51
  125.200 118812.0 1
  130.200 460396.5 1
  142.000 440594.5 1
  142.900 59406.0 1
  148.100 123762.5 1
  160.300 24752.5 1
  199.000 14851.5 1
  213.500 34653.5 1
  231.300 54455.5 1
  242.400 39604.0 1
  255.300 34653.5 1
  260.300 841585.0 3
  272.800 24752.5 1
  273.400 74257.5 1
  290.400 315173582.5 999
//