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MassBank Record: MSBNK-RIKEN_NPDepo-NGA00682

6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA00682
RECORD_TITLE: 6-Hydroxyhyoscyamine; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0a4i-0309000000-01483d71c268d49a1507
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  139.4 1.63 1
  139.5 3.18 3
  139.6 5.78 5
  139.7 10.18 10
  139.8 16.52 16
  139.9 23.64 23
  140.0 29.39 29
  140.1 31.93 31
  140.2 30.79 30
  140.3 26.56 26
  140.4 20.0 19
  140.5 12.14 12
  140.6 4.92 4
  140.7 0.47 0
  305.3 1.45 1
  305.4 3.44 3
  305.5 6.41 6
  305.6 10.49 10
  305.7 17.35 17
  305.8 30.06 30
  305.9 49.94 49
  306.0 73.26 73
  306.1 92.31 92
  306.2 100.0 99
  306.3 92.97 92
  306.4 72.06 71
  306.5 43.18 43
  306.6 16.48 16
  306.7 1.06 1
//

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