ACCESSION: MSBNK-Athens_Univ-AU251904
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.635 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$FOCUSED_ION: BASE_PEAK 916.5277
MS$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$SPLASH: splash10-00di-0901000101-e68503c8562e497d0b70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0746 C7H11O2+ 1 127.0754 -5.86
  132.1012 C6H14NO2+ 2 132.1019 -5.14
  143.069 C7H11O3+ 1 143.0703 -8.68
  145.0851 C7H13O3+ 2 145.0859 -5.32
  146.0884 C6[13]CH13O3+ 1 146.0898 -9.75
  156.1007 C8H14NO2+ 2 156.1019 -7.77
  158.1181 C8H16NO2+ 2 158.1176 3.63
  172.0938 C5H16O6+ 2 172.0941 -2.01
  174.1114 C8H16NO3+ 2 174.1125 -6.27
  175.1145 C7[13]CH16NO3+ 1 175.1164 -10.74
  176.1178 C12H16O+ 1 176.1196 -10.19
  232.1531 C11H22NO4+ 3 232.1543 -5.22
  276.1806 C13H26NO5+ 6 276.1805 0.05
  318.1912 C12H30O9+ 6 318.1884 8.65
  319.1933 C11[13]CH30O9+ 1 319.1923 3.08
  371.224 C26H29NO+ 7 371.2244 -0.87
  373.2334 C5H41O17+ 7 373.2338 -1.04
  389.2341 C30H29+ 7 389.2264 19.88
  390.23 C29[13]CH29+ 1 390.2303 -0.84
  391.2496 C26H33NO2+ 7 391.2506 -2.59
  407.2444 C26H33NO3+ 7 407.2455 -2.78
  408.2489 C25[13]CH33NO3+ 1 408.2494 -1.3
  409.2593 C23H37O6+ 8 409.2585 1.96
  425.253 C23H37O7+ 8 425.2534 -0.91
  427.2739 C16H43O12+ 8 427.2749 -2.31
  598.361 C24H56NO15+ 11 598.3644 -5.73
  599.3665 C23[13]CH56NO15+ 1 599.3683 -3.07
  772.4525 C46H62NO9+ 7 772.4419 13.66
  773.4571 C45[13]CH62NO9+ 1 773.4458 14.55
  774.4622 C44[13]C2H62NO9+ 1 774.4492 16.78
  775.4663 C46H65NO9+ 8 775.4654 1.14
  916.5345 C46H78NO17+ 1 916.5264 8.85
  917.5343 C45[13]CH78NO17+ 1 917.5303 4.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  127.0746 2304 40
  132.1012 3796 67
  143.069 576 10
  145.0851 6428 113
  146.0884 616 10
  156.1007 2228 39
  158.1181 520 9
  172.0938 396 7
  174.1114 56464 999
  175.1145 6088 107
  176.1178 616 10
  232.1531 916 16
  276.1806 1672 29
  318.1912 5328 94
  319.1933 1024 18
  371.224 488 8
  373.2334 480 8
  389.2341 1368 24
  390.23 332 5
  391.2496 612 10
  407.2444 1948 34
  408.2489 464 8
  409.2593 804 14
  425.253 428 7
  427.2739 328 5
  598.361 996 17
  599.3665 424 7
  772.4525 9544 168
  773.4571 3940 69
  774.4622 1772 31
  775.4663 400 7
  916.5345 6816 120
  917.5343 4604 81
//