ACCESSION: MSBNK-Athens_Univ-AU105703
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.21
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 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$EXACT_MASS: 915.5191500
CH$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$LINK: CHEBI
17658
CH$LINK: KEGG
D02490
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.904 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 313.125
MS$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$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0200000109-150384d589367bb7e4d2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0764 C7H11O2+ 1 127.0754 8.34
132.1033 C6H14NO2+ 1 132.1019 10.42
145.0862 C7H13O3+ 2 145.0859 2.18
156.1023 C8H14NO2+ 2 156.1019 2.25
174.1134 C8H16NO3+ 2 174.1125 5.33
175.1171 C5H19O6+ 2 175.1176 -2.7
276.1857 C6H30NO10+ 4 276.1864 -2.61
318.1941 C5H34O14+ 5 318.1943 -0.57
319.1947 C12H31O9+ 7 319.1963 -4.94
319.2031 C5H35O14+ 6 319.2021 3.18
407.2477 C16H39O11+ 7 407.2487 -2.33
772.4558 C40H68O14+ 7 772.4604 -5.95
773.4618 C39[13]CH68O14+ 1 773.4643 -3.18
774.4645 C39H68NO14+ 7 774.4634 1.38
916.5393 C46H78NO17+ 1 916.5264 14.07
917.5431 C45[13]CH78NO17+ 1 917.5303 13.91
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
127.0764 636 22
132.1033 640 22
145.0862 1396 49
156.1023 300 10
174.1134 9004 319
175.1171 888 31
276.1857 384 13
318.1941 2984 105
319.1947 348 12
319.2031 440 15
407.2477 748 26
772.4558 3836 136
773.4618 1540 54
774.4645 548 19
916.5393 28124 999
917.5431 15092 536
//
