ACCESSION: MSBNK-RIKEN_NPDepo-NGA02147
RECORD_TITLE: 6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids

CH$NAME: 6-Hydroxyhyoscyamine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₇H₂₃NO₄
CH$EXACT_MASS: 305.3772
CH$SMILES: CN1[C@@H]2CC(OC(=O)C(CO)c3ccccc3)C[C@H]1C(O)C2
CH$IUPAC: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13?,14?,15+,16?/m1/s1
CH$LINK: CAS 55869-99-3
CH$LINK: CHEMSPIDER 20126552
CH$LINK: INCHIKEY WTQYWNWRJNXDEG-GVNIGQRWSA-N
CH$LINK: PUBCHEM CID:134693125

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0009000000-05fb68e654b762dd1693
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  139.7 1.99 1
  139.8 3.26 3
  139.9 4.92 4
  140.0 6.54 6
  140.1 7.51 7
  140.2 7.52 7
  140.3 6.61 6
  140.4 4.99 4
  140.5 2.98 2
  305.4 1.03 1
  305.5 3.76 3
  305.6 8.9 8
  305.7 17.37 17
  305.8 30.7 30
  305.9 49.48 49
  306.0 71.05 70
  306.1 89.73 89
  306.2 100.0 99
  306.3 98.55 98
  306.4 83.89 83
  306.5 57.79 57
  306.6 28.15 28
  306.7 5.93 5
  306.8 0.01 0
//