ACCESSION: MSBNK-Keio_Univ-KO002227
RECORD_TITLE: Atropine; 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 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 50 V

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

PK$SPLASH: splash10-0006-9300000000-659231292b6eba371158
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  32.200 49505.0 1
  40.900 34653.5 1
  44.000 277228.0 8
  55.200 153465.5 5
  56.200 148515.0 4
  57.100 435644.0 13
  58.300 301980.5 9
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  68.100 1490100.5 44
  69.000 232673.5 7
  70.000 2024754.5 60
  74.000 34653.5 1
  77.000 9034662.5 266
  78.200 44554.5 1
  79.100 1366338.0 40
  80.000 103960.5 3
  81.200 301980.5 9
  82.100 3504954.0 103
  83.200 2198022.0 65
  83.900 183168.5 5
  85.500 39604.0 1
  89.800 19802.0 1
  91.000 20386159.0 599
  93.100 33975281.5 999
  94.300 519802.5 15
  95.200 4460400.5 131
  96.100 2554458.0 75
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  98.300 1069308.0 31
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  105.300 108911.0 3
  107.100 252475.5 7
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  109.300 762377.0 22
  111.200 74257.5 2
  121.300 1346536.0 40
  122.500 202970.5 6
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  290.300 64356.5 2
//