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MassBank Record: KO003108

Hyoscyamine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO003108
RECORD_TITLE: Hyoscyamine; 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 H045

CH$NAME: Hyoscyamine
CH$NAME: Daturine
CH$NAME: L-Hyoscyamine
CH$NAME: L-Tropine tropate
CH$NAME: Duboisine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H23NO3
CH$EXACT_MASS: 289.16779
CH$SMILES: OC[C@@H](C(=O)O[C@@H](C2)C[C@@H](C3)N(C)[C@@H](C3)2)c(c1)cccc1
CH$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-/m1/s1
CH$LINK: CAS 101-31-5
CH$LINK: KEGG C02046
CH$LINK: NIKKAJI J9.268A
CH$LINK: PUBCHEM SID:5135
CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N

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

PK$SPLASH: splash10-0006-0090000000-9d96df238936f6874028
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  74.100 74257.5 1
  82.200 39604.0 1
  82.500 24752.5 1
  85.900 232673.5 1
  111.300 39604.0 1
  114.100 84158.5 1
  120.900 24752.5 1
  124.100 371287.5 1
  132.400 54455.5 1
  136.700 49505.0 1
  137.900 39604.0 1
  141.800 227723.0 1
  148.300 202970.5 1
  148.500 24752.5 1
  160.100 64356.5 1
  176.100 94059.5 1
  182.100 39604.0 1
  186.900 19802.0 1
  192.500 69307.0 1
  201.500 19802.0 1
  214.200 168317.0 1
  216.900 74257.5 1
  230.200 1727724.5 2
  254.500 19802.0 1
  258.400 103960.5 1
  258.900 9901.0 1
  273.700 410891.5 1
  290.400 1045708966.5 999
  460.400 39604.0 1
  506.600 29703.0 1
  568.300 44554.5 1
//

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