MassBank Record: MSBNK-Keio_Univ-KO003665
ACCESSION: MSBNK-Keio_Univ-KO003665
RECORD_TITLE: Oleandomycin; LC-ESI-QQ; MS2; CE:50 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 O016
CH$NAME: Oleandomycin
CH$NAME: Romicil
CH$NAME: Matromycin
CH$NAME: Amimycin
CH$NAME: Landomycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C35H61NO12
CH$EXACT_MASS: 687.41938
CH$SMILES: [C@H](C4)(N(C)C)[C@@H](C(O[C@H]4C)O[C@H]([C@@H](C)2)[C@H](C[C@](C(=O)[C@H](C)[C@@H](O)[C@H]([C@H](OC([C@H](C)[C@H]2O[C@H](O3)C[C@H](OC)[C@@H]([C@@H]3C)O)=O)C)C)(C1)O1)C)O
CH$IUPAC: InChI=1S/C35H61NO12/c1-16-14-35(15-43-35)32(40)19(4)27(37)18(3)22(7)46-33(41)21(6)31(47-26-13-25(42-11)28(38)23(8)45-26)20(5)30(16)48-34-29(39)24(36(9)10)12-17(2)44-34/h16-31,34,37-39H,12-15H2,1-11H3
CH$LINK: CAS
3922-90-5
CH$LINK: CHEBI
16869
CH$LINK: KEGG
C01946
CH$LINK: NIKKAJI
J10.660G
CH$LINK: PUBCHEM
SID:5050
CH$LINK: INCHIKEY
RZPAKFUAFGMUPI-UHFFFAOYSA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 688
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4i-1900000000-42eff0070f381ff11753
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
69.100 603961.0 63
71.900 217822.0 23
83.400 34653.5 4
86.800 267327.0 28
87.900 64356.5 7
95.100 272277.5 28
98.100 925743.5 96
100.000 262376.5 27
113.300 1425744.0 148
114.000 148515.0 15
116.200 2039606.0 212
127.200 138614.0 14
127.500 54455.5 6
145.100 371287.5 39
157.600 64356.5 7
158.200 9599019.5 999
176.500 29703.0 3
239.000 9901.0 1
//