ACCESSION: MSBNK-Athens_Univ-AU105704
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.880 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$FOCUSED_ION: BASE_PEAK 313.1255
MS$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$SPLASH: splash10-00di-0900000101-3efa45181be52a350e6f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0765 C7H11O2+ 1 127.0754 9.3
  132.1031 C6H14NO2+ 1 132.1019 8.85
  143.0703 C7H11O3+ 2 143.0703 0.21
  145.0873 C10H11N+ 2 145.0886 -9.01
  156.1034 C8H14NO2+ 1 156.1019 9.52
  158.1195 C8H16NO2+ 2 158.1176 12.17
  172.0991 C8H14NO3+ 2 172.0968 13.29
  174.1143 C8H16NO3+ 2 174.1125 10.77
  175.1174 C7[13]CH16NO3+ 1 175.1164 6.07
  232.1571 CH28O12+ 4 232.1575 -1.91
  276.1836 C3H32O13+ 5 276.1837 -0.61
  318.1951 C5H34O14+ 6 318.1943 2.47
  348.2018 C16H30NO7+ 7 348.2017 0.31
  389.2364 C26H31NO2+ 6 389.2349 3.71
  391.2533 C16H39O10+ 7 391.2538 -1.29
  407.2476 C16H39O11+ 7 407.2487 -2.6
  408.2513 C23H36O6+ 8 408.2506 1.58
  409.2637 C16H41O11+ 8 409.2643 -1.54
  425.2595 C16H41O12+ 8 425.2593 0.58
  598.3677 C42H48NO2+ 10 598.368 -0.41
  599.3684 C46H47+ 11 599.3672 1.88
  772.4577 C40H68O14+ 8 772.4604 -3.42
  773.4622 C40H69O14+ 7 773.4682 -7.68
  774.474 C40H70O14+ 8 774.476 -2.56
  775.4795 C39[13]CH70O14+ 1 775.4799 -0.59
  916.5382 C46H78NO17+ 1 916.5264 12.85
  917.5429 C45[13]CH78NO17+ 1 917.5303 13.75
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  127.0765 4120 43
  132.1031 5248 55
  143.0703 644 6
  145.0873 10464 110
  156.1034 3596 38
  158.1195 528 5
  172.0991 536 5
  174.1143 94280 999
  175.1174 8636 91
  232.1571 852 9
  276.1836 2756 29
  318.1951 9388 99
  348.2018 496 5
  389.2364 1608 17
  391.2533 932 9
  407.2476 2776 29
  408.2513 1092 11
  409.2637 1136 12
  425.2595 652 6
  598.3677 2140 22
  599.3684 812 8
  772.4577 15096 159
  773.4622 7364 78
  774.474 3296 34
  775.4795 700 7
  916.5382 15596 165
  917.5429 10284 108
//