ACCESSION: MSBNK-Keio_Univ-KO002226
RECORD_TITLE: Atropine; 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 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 40 V

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

PK$SPLASH: splash10-00dl-7900000000-48d355c9eef2af0979cc
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  44.100 188119.0 2
  55.100 74257.5 1
  56.200 39604.0 1
  57.000 217822.0 2
  58.300 311881.5 3
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  73.700 64356.5 1
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  79.000 871288.0 9
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  82.300 3346538.0 34
  83.300 1826734.5 19
  84.200 173267.5 2
  84.900 34653.5 1
  91.100 13792093.0 140
  93.100 58465405.0 594
  94.100 262376.5 3
  95.100 5599015.5 57
  96.200 3113864.5 32
  97.400 163366.5 2
  97.900 990100.0 10
  101.800 19802.0 1
  102.900 2366339.0 24
  105.000 108911.0 1
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  110.100 99010.0 1
  111.100 99010.0 1
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  121.200 3841588.0 39
  122.200 396040.0 4
  124.200 98282276.5 999
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  290.600 4930698.0 50
//