ACCESSION: MSBNK-Keio_Univ-KO004016
RECORD_TITLE: Scopolamine; 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 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 50 V

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

PK$SPLASH: splash10-0udr-7900000000-1309364bbca3810a6afa
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  41.100 74257.5 1
  42.200 995050.5 16
  43.100 163366.5 3
  44.200 821783.0 13
  53.000 103960.5 2
  55.300 871288.0 14
  56.300 173267.5 3
  57.200 440594.5 7
  58.100 341584.5 5
  60.200 59406.0 1
  65.000 148515.0 2
  66.900 3074260.5 49
  68.100 1603962.0 26
  69.000 2866339.5 46
  70.100 8509909.5 136
  70.900 128713.0 2
  72.000 1915843.5 31
  73.000 891090.0 14
  74.000 945545.5 15
  76.900 3995053.5 64
  77.800 64356.5 1
  79.200 17004967.5 272
  80.200 688119.5 11
  80.900 9356445.0 150
  82.200 7460403.5 119
  83.200 3054458.5 49
  84.100 5217827.0 83
  86.100 450495.5 7
  89.900 14851.5 1
  91.000 4603965.0 74
  91.900 99010.0 2
  93.200 2975250.5 48
  94.100 4094063.5 65
  95.100 3257429.0 52
  96.100 7054462.5 113
  97.100 8930702.0 143
  98.100 7475255.0 119
  102.000 500000.5 8
  103.200 62514914.0 999
  104.900 84158.5 1
  106.000 79208.0 1
  107.200 1579209.5 25
  108.300 2405943.0 38
  109.300 1103961.5 18
  110.300 17356453.0 277
  111.500 99010.0 2
  112.400 69307.0 1
  113.200 148515.0 2
  114.000 153465.5 2
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  117.300 29703.0 1
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  120.200 1876239.5 30
  121.300 6301986.5 101
  123.200 549505.5 9
  125.800 9901.0 1
  128.300 39604.0 1
  136.000 143564.5 2
  138.300 37470334.5 599
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  154.200 351485.5 6
  156.100 5163371.5 83
  157.500 19802.0 1
//