MassBank Record: KO008999

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Hyoscyamine; LC-ESI-IT; MS3; m/z: 290/124; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: KO008999
RECORD_TITLE: Hyoscyamine; LC-ESI-IT; MS3; m/z: 290/124; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H045
COMMENT: [MS2] KO008998

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: 289.16779000000002497472451068460941314697265625
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: CHEBI 17486
CH$LINK: INCHIKEY RKUNBYITZUJHSG-QKPAOTATSA-N
CH$LINK: KEGG C02046
CH$LINK: PUBCHEM 5135

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.90/0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 290/124
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-9100000000-410f360914846ab13110
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  56.2 8.50 2
  67.2 9.17 2
  68.2 2.92 1
  70.1 7.58 2
  77.2 3.33 1
  79.1 33.17 9
  81.1 5.33 1
  82.1 41.08 11
  83.2 1.67 1
  91.1 100.16 26
  92.2 1.42 1
  93.1 3786.99 999
  94.1 119.57 32
  95.1 99.25 26
  96.1 51.41 14
  105.4 3.17 1
  107.1 40.17 11
  108.2 1.75 1
  123.2 10.33 3
  124.1 350.31 92
  125.1 118.65 31
  310.0 3.33 1
//