MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003184

SCOPOLAMINE; CI-B; MS

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ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003184
RECORD_TITLE: SCOPOLAMINE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YOSHIZUMI H, FAC. OF PHARMACY, MEIJO UNIV.
LICENSE: CC BY-NC-SA

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CH$NAME: SCOPOLAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₂₁NO₄
CH$EXACT_MASS: 303.14706
CH$SMILES: OCC([H])(c(c4)cccc4)C(=O)OC([H])(C2)CC([H])(N(C)3)C([H])(O1)C([H])1C([H])23
CH$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+/m0/s1
CH$LINK: INCHIKEY STECJAGHUSJQJN-SWQPNFBYSA-N

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AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

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PK$SPLASH: splash10-000i-0904000000-90bd30f303bbaba42d8d
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  138 99.99 999
  139 9 90
  154 2 20
  156 5 50
  303 4 40
  304 40 400
  305 8 80
  306 1 10
//