ACCESSION: MSBNK-Keio_Univ-KO004012
RECORD_TITLE: Scopolamine; LC-ESI-QQ; MS2; CE:10 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 S040

CH$NAME: Scopolamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: OCC(c(c4)cccc4)C(=O)OC(C2)CC(N(C)3)C(O1)C1C23
CH$IUPAC: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1
CH$LINK: CAS 51-34-3
CH$LINK: CHEBI 16794
CH$LINK: KEGG C01851
CH$LINK: NIKKAJI J47.151H
CH$LINK: PUBCHEM SID:4968
CH$LINK: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: COMPTOX DTXSID6023573

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 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 304
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0009000000-9733effdc3262b114ed6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
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  87.900 19802.0 1
  88.400 19802.0 1
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  138.200 6198026.0 6
  141.900 19802.0 1
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  212.200 39604.0 1
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  242.000 19802.0 1
  244.300 29703.0 1
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  254.300 445545.0 1
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  287.400 5084163.5 5
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  304.400 967208888.0 999
  474.500 24752.5 1
  582.400 24752.5 1
//