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MassBank Record: WA002404

Scopolamine; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA002404
RECORD_TITLE: Scopolamine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

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: INCHIKEY STECJAGHUSJQJN-FWXGHANASA-N
CH$LINK: COMPTOX DTXSID6023573

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 11.000 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-000i-0901000000-fb38b13eb7401641b185
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  103 98 98
  107 12 12
  110 208 208
  111 12 12
  120 12 12
  121 141 141
  138 999 999
  139 74 74
  156 400 400
  157 35 35
  304 266 266
  305 43 43
//

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