ACCESSION: MSBNK-Keio_Univ-KO002225
RECORD_TITLE: Atropine; 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 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 30 V

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

PK$SPLASH: splash10-00dl-1960000000-dafd68e61cc5909f5dec
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  58.400 202970.5 1
  67.200 222772.5 2
  67.800 69307.0 1
  69.000 74257.5 1
  69.800 133663.5 1
  73.900 168317.0 1
  77.100 311881.5 2
  79.200 103960.5 1
  82.000 841585.0 6
  83.200 371287.5 3
  84.000 84158.5 1
  85.100 24752.5 1
  91.200 2103962.5 15
  93.100 23851509.0 171
  94.100 29703.0 1
  95.000 1569308.5 11
  95.900 886139.5 6
  96.800 59406.0 1
  98.100 519802.5 4
  101.400 9901.0 1
  102.900 217822.0 2
  104.000 207921.0 1
  107.200 207921.0 1
  107.900 44554.5 1
  109.300 113861.5 1
  111.300 94059.5 1
  113.100 39604.0 1
  117.100 34653.5 1
  119.100 29703.0 1
  121.300 1113862.5 8
  122.300 94059.5 1
  123.200 29703.0 1
  124.200 139010040.0 999
  125.000 2207923.0 16
  129.900 262376.5 2
  130.500 34653.5 1
  139.100 14851.5 1
  140.200 138614.0 1
  142.000 1579209.5 11
  147.900 113861.5 1
  149.300 94059.5 1
  214.200 391089.5 3
  242.400 153465.5 1
  259.500 103960.5 1
  260.500 2960399.0 21
  272.700 14851.5 1
  289.000 34653.5 1
  290.500 98079306.0 705
//