ACCESSION: MSBNK-RIKEN_NPDepo-NGA02145
RECORD_TITLE: 6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0006-0901000000-78084c60656bc9d9ecfb
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  90.7 2.19 2
  90.8 3.37 3
  90.9 4.8 4
  91.0 5.96 5
  91.1 6.44 6
  91.2 6.17 6
  91.3 5.24 5
  91.4 3.77 3
  91.5 2.03 2
  121.7 4.07 4
  121.8 6.08 6
  121.9 8.68 8
  122.0 10.92 10
  122.1 12.11 12
  122.2 12.06 12
  122.3 10.92 10
  122.4 8.7 8
  122.5 5.59 5
  122.6 2.4 2
  139.3 0.98 0
  139.4 3.23 3
  139.5 7.92 7
  139.6 16.06 16
  139.7 28.78 28
  139.8 46.52 46
  139.9 67.52 67
  140.0 86.92 86
  140.1 98.85 98
  140.2 100.0 99
  140.3 90.16 90
  140.4 70.52 70
  140.5 44.37 44
  140.6 19.01 18
  140.7 2.8 2
  305.5 0.74 0
  305.6 1.87 1
  305.7 4.02 4
  305.8 7.62 7
  305.9 12.74 12
  306.0 18.49 18
  306.1 23.36 23
  306.2 26.14 26
  306.3 26.08 26
  306.4 22.58 22
  306.5 15.82 15
  306.6 7.83 7
  306.7 1.71 1
//