ACCESSION: MSBNK-RIKEN_NPDepo-NGA00681
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$SMILES: CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2
CH$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
CH$LINK: CAS 55869-99-3
CH$LINK: CHEMSPIDER 20126552
CH$LINK: INCHIKEY WTQYWNWRJNXDEG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:2198

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$SPLASH: splash10-0006-0901000000-c7c78004660835fa97db
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  90.7 2.41 2
  90.8 3.72 3
  90.9 5.1 5
  91.0 6.02 6
  91.1 6.16 6
  91.2 5.55 5
  91.3 4.39 4
  91.4 2.86 2
  121.7 3.79 3
  121.8 6.08 6
  121.9 8.83 8
  122.0 10.88 10
  122.1 11.59 11
  122.2 11.06 11
  122.3 9.55 9
  122.4 7.11 7
  122.5 4.06 4
  139.2 0.71 0
  139.3 2.71 2
  139.4 6.08 6
  139.5 10.43 10
  139.6 17.13 17
  139.7 29.74 29
  139.8 49.97 49
  139.9 73.53 73
  140.0 92.09 91
  140.1 100.0 99
  140.2 97.34 97
  140.3 86.19 86
  140.4 67.25 67
  140.5 42.45 42
  140.6 18.28 18
  140.7 2.49 2
  305.5 1.85 1
  305.6 2.85 2
  305.7 4.71 4
  305.8 8.43 8
  305.9 14.23 14
  306.0 20.59 20
  306.1 25.12 25
  306.2 26.46 26
  306.3 24.57 24
  306.4 19.78 19
  306.5 12.79 12
  306.6 5.59 5
  306.7 0.79 0
//