ACCESSION: MSBNK-Keio_Univ-KO009136
RECORD_TITLE: Oleandomycin; LC-ESI-IT; MS2; m/z: 688; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.50

MS$FOCUSED_ION: PRECURSOR_M/Z 688
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-0000089200-bf4c9e58349d82804255
PK$ANNOTATION: m/z struct. num formula mass
  544.1 1 1 C28H50NO9 544.34856
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  158.1 10.14 4
  211.2 1.43 1
  231.1 2.93 1
  237.0 4.00 2
  246.1 1.14 1
  267.3 12.43 5
  270.2 3.86 2
  271.3 13.07 5
  277.2 1.64 1
  278.1 9.28 4
  279.2 1.29 1
  299.2 2.86 1
  300.2 1.36 1
  302.2 112.07 47
  303.1 1.64 1
  318.0 10.21 4
  319.0 2.07 1
  338.7 8.57 4
  351.2 13.07 5
  369.1 21.07 9
  385.2 1.79 1
  386.9 14.64 6
  421.1 1.36 1
  439.0 7.00 3
  469.0 4.29 2
  480.0 2.07 1
  508.1 3.50 1
  514.2 11.72 5
  526.1 23.57 10
  527.0 18.64 8
  538.0 1.21 1
  542.4 7.14 3
  543.3 29.07 12
  544.1 2385.38 999
  545.0 23.14 10
  546.0 19.93 8
  562.1 68.06 29
  563.6 173.05 72
  564.6 77.42 32
  565.8 21.14 9
  567.2 5.29 2
  572.2 4.86 2
  574.7 4.21 2
  607.1 11.00 5
  616.1 13.21 6
  630.0 11.71 5
  643.5 1.79 1
  650.6 5.93 2
  654.7 3.07 1
  656.1 7.86 3
  657.5 1.43 1
  658.1 6.64 3
  658.8 9.64 4
  669.0 8.22 3
  670.2 8.86 4
  678.0 11.14 5
  679.0 9.57 4
  680.2 24.14 10
  682.3 1.64 1
  683.1 6.29 3
  684.3 5.64 2
  686.2 17.50 7
  687.5 1.57 1
  688.3 360.54 151
  689.5 13.07 5
  690.9 8.36 4
  692.3 1840.67 771
  693.2 513.39 215
  694.3 31.28 13
  695.3 22.78 10
  696.4 14.64 6
  697.6 21.00 9
  701.4 12.92 5
  704.2 38.50 16
  705.2 45.78 19
  706.3 275.84 116
  707.3 103.93 44
  708.3 67.64 28
  709.3 37.85 16
  710.3 168.21 70
  711.3 60.14 25
  712.5 26.57 11
  713.4 16.07 7
  714.3 9.93 4
  715.0 3.86 2
  717.2 2.93 1
  720.3 8.86 4
  721.0 5.64 2
  724.9 2.86 1
  729.3 0.93 1
  733.3 18.36 8
  734.5 8.00 3
  739.3 1.29 1
//