MassBank Record: MSBNK-Keio_Univ-KO004024
ACCESSION: MSBNK-Keio_Univ-KO004024
RECORD_TITLE: Sanguinarine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2012.10.22)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID S042
CH$NAME: Sanguinarine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H14NO4+
CH$EXACT_MASS: 332.09228
CH$SMILES: C[n+1](c1)c(c54)c(ccc(cc(O6)c(OC6)c5)4)c(c2)c1c(O3)c(OC3)c2
CH$IUPAC: InChI=1S/C20H14NO4/c1-21-8-15-12(4-5-16-20(15)25-10-22-16)13-3-2-11-6-17-18(24-9-23-17)7-14(11)19(13)21/h2-8H,9-10H2,1H3/q+1
CH$LINK: CAS
2447-54-3
CH$LINK: CHEBI
17183
CH$LINK: KEGG
C06162
CH$LINK: NIKKAJI
J7.576K
CH$LINK: PUBCHEM
SID:8418
CH$LINK: INCHIKEY
INVGWHRKADIJHF-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID0045204
AC$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 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 333
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-001i-0009000000-908c2e468892ac93bbe7
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
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80.900 103960.5 2
83.200 54455.5 1
84.700 29703.0 1
92.700 29703.0 1
95.400 44554.5 1
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111.400 103960.5 2
121.000 282178.5 7
129.400 34653.5 1
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149.500 49505.0 1
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163.800 14851.5 1
167.400 59406.0 1
185.200 673268.0 16
190.200 64356.5 2
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203.300 84158.5 2
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276.600 94059.5 2
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314.300 49505.0 1
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332.400 41925784.5 999
//
system version 2.2.8-SNAPSHOT