ACCESSION: MSBNK-Athens_Univ-AU105705
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: Ramp 34.3-51.4 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1057
CH$NAME: Tylosin
CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C46H77NO17
CH$EXACT_MASS: 915.5191
CH$SMILES: CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
CH$LINK: CAS
1401-69-0
CH$LINK: KEGG
C01457
CH$LINK: LIPIDMAPS
LMPK04000004
CH$LINK: PUBCHEM
CID:5280440
CH$LINK: INCHIKEY
WBPYTXDJUQJLPQ-VMXQISHHSA-N
CH$LINK: CHEMSPIDER
4444097
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 34.3-51.4 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 102.1282
MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-00di-0900000000-0afbce39d92b9b2e1628
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0749 C7H11O2+ 1 127.0754 -3.27
132.1015 C6H14NO2+ 1 132.1019 -2.92
145.0857 C7H13O3+ 2 145.0859 -1.8
156.1006 C8H14NO2+ 1 156.1019 -8.23
174.1126 C8H16NO3+ 1 174.1125 0.63
175.1151 C12H15O+ 2 175.1117 19.46
318.191 C15H28NO6+ 5 318.1911 -0.26
772.459 C40H68O14+ 11 772.4604 -1.77
916.5382 C46H78NO17+ 1 916.5264 12.87
917.549 C45H77N2O17+ 1 917.5217 29.76
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
127.0749 580 51
132.1015 968 86
145.0857 728 64
156.1006 632 56
174.1126 11204 999
175.1151 1640 146
318.191 380 33
772.459 972 86
916.5382 1016 90
917.549 704 62
//
