ACCESSION: MSBNK-Athens_Univ-AU251905
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.619 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$FOCUSED_ION: BASE_PEAK 948.55
MS$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$SPLASH: splash10-00di-0900000000-c92ac77d36f0fb1d1e79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0699 C5H10NO2+ 2 116.0706 -6.43
  127.0741 C7H11O2+ 1 127.0754 -9.64
  132.1004 C6H14NO2+ 2 132.1019 -11.21
  133.1041 C5[13]CH14NO2+ 1 133.1058 -12.75
  143.0684 C7H11O3+ 1 143.0703 -13.03
  145.0847 C7H13O3+ 1 145.0859 -8.71
  146.0883 C6[13]CH13O3+ 1 146.0898 -10.24
  156.1004 C5H16O5+ 2 156.0992 7.33
  157.1035 C12H13+ 2 157.1012 14.53
  158.1165 C8H16NO2+ 2 158.1176 -6.95
  172.0937 C5H16O6+ 2 172.0941 -2.63
  174.1112 C8H16NO3+ 2 174.1125 -7.05
  175.1141 C7[13]CH16NO3+ 1 175.1164 -12.7
  176.1171 C8H16NO2[18]O+ 1 176.1173 -0.83
  232.1531 C11H22NO4+ 3 232.1543 -5.46
  276.18 C13H26NO5+ 5 276.1805 -2.11
  318.1907 C22H24NO+ 6 318.1852 17.03
  319.1911 C21[13]CH24NO+ 1 319.1891 6.1
  371.2186 C5H39O17+ 7 371.2182 1.04
  389.2289 C8H39NO15+ 8 389.2314 -6.42
  391.2472 C8H41NO15+ 8 391.2471 0.4
  407.243 C23H35O6+ 8 407.2428 0.4
  598.3615 C46H46+ 11 598.3594 3.44
  772.4471 C36H68O17+ 7 772.4451 2.62
  773.4493 C35[13]CH68O17+ 1 773.449 0.35
  774.465 C39H68NO14+ 7 774.4634 2.04
  916.5197 C46H78NO17+ 1 916.5264 -7.36
  916.5366 C46H78NO17+ 1 916.5264 11.14
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  116.0699 1020 8
  127.0741 4464 35
  132.1004 8912 70
  133.1041 780 6
  143.0684 1084 8
  145.0847 9384 74
  146.0883 716 5
  156.1004 6564 52
  157.1035 1272 10
  158.1165 948 7
  172.0937 1172 9
  174.1112 125812 999
  175.1141 11596 92
  176.1171 1132 8
  232.1531 1548 12
  276.18 1848 14
  318.1907 3048 24
  319.1911 660 5
  371.2186 676 5
  389.2289 1168 9
  391.2472 756 6
  407.243 1812 14
  598.3615 1108 8
  772.4471 2868 22
  773.4493 1516 12
  774.465 772 6
  916.5197 824 6
  916.5366 692 5
//