ACCESSION: MSBNK-Athens_Univ-AU251906
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: Ramp 34.3-51.4 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2519

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]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 34.3-51.4 eV
AC$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 7.623 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$FOCUSED_ION: BASE_PEAK 102.1284
MS$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 2.10.1

PK$SPLASH: splash10-00di-0900000000-afd18f81feb3e92d71d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0484 C5H7O+ 1 83.0491 -9.01
  101.0592 C5H9O2+ 1 101.0597 -4.96
  116.0691 C2H12O5+ 2 116.0679 10.12
  127.0745 C7H11O2+ 1 127.0754 -6.56
  132.1008 C6H14NO2+ 2 132.1019 -8.48
  143.0694 C7H11O3+ 2 143.0703 -5.85
  145.0849 C7H13O3+ 1 145.0859 -6.91
  156.101 C8H14NO2+ 2 156.1019 -5.49
  157.1038 C7[13]CH14NO2+ 1 157.1058 -12.81
  158.1176 C8H16NO2+ 2 158.1176 0.41
  172.0965 C8H14NO3+ 2 172.0968 -2.05
  174.1115 C5H18O6+ 2 174.1098 9.97
  175.1143 C4[13]CH18O6+ 1 175.1137 3.65
  176.1146 C5H18O5[18]O+ 1 176.1146 -0.03
  232.1538 C11H22NO4+ 3 232.1543 -2.23
  276.18 C20H22N+ 5 276.1747 19.2
  277.1841 C19[13]CH22N+ 1 277.1786 19.82
  318.1906 C12H30O9+ 6 318.1884 6.78
  319.1936 C11[13]CH30O9+ 1 319.1923 4.11
  389.2307 C8H39NO15+ 7 389.2314 -1.74
  391.2519 C26H33NO2+ 6 391.2506 3.45
  407.2426 C23H35O6+ 8 407.2428 -0.57
  409.2636 C16H41O11+ 8 409.2643 -1.77
  598.3646 C24H56NO15+ 11 598.3644 0.21
  599.3622 C28H55O13+ 12 599.3637 -2.57
  772.4499 C39H66NO14+ 8 772.4478 2.68
  773.4515 C38[13]CH66NO14+ 1 773.4517 -0.24
  774.455 C36H70O17+ 7 774.4608 -7.41
  774.4784 C39H68NO14+ 7 774.4634 19.37
  916.5272 C46H78NO17+ 1 916.5264 0.83
  917.5297 C45[13]CH78NO17+ 1 917.5303 -0.68
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  83.0484 1000 11
  101.0592 1620 17
  116.0691 472 5
  127.0745 5736 63
  132.1008 6908 76
  143.0694 564 6
  145.0849 7556 83
  156.101 4408 48
  157.1038 636 7
  158.1176 636 7
  172.0965 712 7
  174.1115 90432 999
  175.1143 7768 85
  176.1146 1152 12
  232.1538 812 8
  276.18 2188 24
  277.1841 516 5
  318.1906 4232 46
  319.1936 572 6
  389.2307 1352 14
  391.2519 484 5
  407.2426 1232 13
  409.2636 484 5
  598.3646 720 7
  599.3622 728 8
  772.4499 4404 48
  773.4515 2472 27
  774.455 1172 12
  774.4784 916 10
  916.5272 8744 96
  917.5297 4880 53
//