ACCESSION: MSBNK-RIKEN_NPDepo-CB000352
RECORD_TITLE: Emamectin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe
CH$NAME: Emamectin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C49H75NO13
CH$EXACT_MASS: 886.143
CH$SMILES: CC[C@H](C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
CH$IUPAC: InChI=1S/C49H75NO13/c1-12-26(2)44-29(5)18-19-48(63-44)24-35-21-34(62-48)17-16-28(4)43(27(3)14-13-15-33-25-56-46-42(51)30(6)20-36(47(52)59-35)49(33,46)53)60-40-23-38(55-11)45(32(8)58-40)61-39-22-37(54-10)41(50-9)31(7)57-39/h13-16,18-20,26-27,29,31-32,34-46,50-51,53H,12,17,21-25H2,1-11H3/b14-13+,28-16+,33-15+/t26-,27-,29-,31-,32-,34+,35-,36-,37-,38-,39-,40-,41+,42+,43-,44+,45-,46+,48+,49+/m0/s1
CH$LINK: CAS
119791-41-2
CH$LINK: CHEMSPIDER
21442048
CH$LINK: INCHIKEY
CXEGAUYXQAKHKJ-COFQVFHOSA-N
CH$LINK: COMPTOX
DTXSID80153164
CH$LINK: PUBCHEM
CID:11136686
AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-0000000090-2d6f5b0f77f1aa5fe5a8
PK$NUM_PEAK: 77
PK$PEAK: m/z int. rel.int.
157.5000 194847.2500 22
157.6000 199222.5938 23
157.7000 196014.0469 22
157.8000 210890.0938 24
157.9000 186096.6563 21
198.0000 215265.4219 25
302.1000 420321.6875 50
885.3000 225474.4375 26
885.4000 1997767.6250 242
885.5000 4260096.0000 517
885.6000 6779692.5000 824
885.7000 7370651.5000 896
885.8000 7836184.5000 953
885.9000 7993404.0000 972
886.0000 8147999.5000 991
886.1000 8085285.5000 983
886.2000 8210128.5000 999
886.3000 8126996.5000 988
886.4000 7593209.5000 923
886.5000 6537883.5000 795
886.6000 5780663.5000 703
886.7000 5467681.5000 664
886.8000 5608859.0000 682
886.9000 6133313.5000 746
887.0000 5986887.0000 728
887.1000 6131272.0000 745
887.2000 6285572.5000 764
887.3000 6338369.0000 771
887.4000 5598066.5000 680
887.5000 5071570.0000 616
887.6000 3204478.7500 389
887.7000 3098012.7500 376
887.8000 3114930.7500 378
887.9000 3002047.5000 364
888.0000 3322028.2500 403
888.1000 3330487.7500 404
888.2000 3205062.2500 389
888.3000 3138557.5000 381
888.4000 2901415.7500 352
888.5000 2311331.7500 280
888.6000 1322219.3750 160
888.7000 1115996.3750 134
888.8000 938067.0000 113
888.9000 915315.4375 110
889.0000 910648.5000 109
889.1000 982695.3125 118
889.2000 1080410.5000 130
889.3000 1136706.2500 137
889.4000 829559.1875 100
889.5000 799807.2500 96
889.6000 364026.0313 43
889.8000 270977.7188 32
889.9000 283228.5938 33
890.0000 192805.4375 22
890.1000 215265.3906 25
890.2000 305396.8438 36
890.3000 223724.2813 26
890.5000 184054.8281 21
917.6000 328731.7813 39
917.7000 286437.0938 33
917.8000 519787.0625 62
917.9000 540496.9375 64
918.0000 557998.1875 66
918.1000 451823.9375 54
918.2000 521828.8750 62
918.3000 583666.5625 70
918.4000 438406.4375 52
918.5000 446281.9063 53
918.6000 347108.1563 41
918.7000 253476.4531 29
918.8000 287895.5625 34
918.9000 258435.1250 30
919.0000 350024.9688 41
919.1000 306271.8750 36
919.2000 386194.3125 46
919.3000 415363.0313 49
919.4000 238600.3906 28
//
