MassBank Record: MSBNK-Keio_Univ-KO003111
ACCESSION: MSBNK-Keio_Univ-KO003111
RECORD_TITLE: Hyoscyamine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H045
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: 289.16779
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: KEGG
C02046
CH$LINK: NIKKAJI
J9.268A
CH$LINK: PUBCHEM
SID:5135
CH$LINK: INCHIKEY
RKUNBYITZUJHSG-QKPAOTATSA-N
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 290
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00dl-7900000000-6b5c54fcb6d866ec2a72
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
44.100 430693.5 2
55.100 168317.0 1
56.000 198020.0 1
57.200 618812.5 3
58.100 297030.0 1
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84.900 24752.5 1
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93.100 135302115.5 572
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290.400 11722784.0 50
//