ACCESSION: MSBNK-Athens_Univ-AU105706
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 7.903 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$FOCUSED_ION: BASE_PEAK 313.1256
MS$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$SPLASH: splash10-00di-0900000000-1009fad02cd8eb71631b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0713 C5H10NO2+ 1 116.0706 6.28
  127.0764 C7H11O2+ 1 127.0754 8.56
  132.1031 C6H14NO2+ 1 132.1019 9.36
  133.1062 C3H17O5+ 1 133.1071 -6.45
  143.0719 C10H9N+ 2 143.073 -7.24
  145.0871 C7H13O3+ 2 145.0859 8.19
  146.0908 C7H14O3+ 1 146.0937 -20.17
  156.1039 C8H14NO2+ 2 156.1019 12.91
  157.1069 C5H17O5+ 2 157.1071 -0.72
  172.0984 C8H14NO3+ 3 172.0968 9.21
  174.1145 C8H16NO3+ 2 174.1125 11.65
  175.1173 C7[13]CH16NO3+ 1 175.1164 5.12
  176.1187 C12H16O+ 1 176.1196 -4.89
  232.1571 CH28O12+ 4 232.1575 -1.63
  276.183 C3H32O13+ 5 276.1837 -2.53
  318.1945 C5H34O14+ 5 318.1943 0.66
  389.2364 C26H31NO2+ 6 389.2349 3.8
  407.2446 C26H33NO3+ 8 407.2455 -2.16
  598.3662 C39H50O5+ 12 598.3653 1.52
  772.458 C40H68O14+ 8 772.4604 -3.04
  773.4649 C39[13]CH68O14+ 1 773.4643 0.86
  774.4606 C36H70O17+ 8 774.4608 -0.17
  774.4781 C43H68NO11+ 7 774.4787 -0.81
  916.543 C46H78NO17+ 1 916.5264 18.11
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  116.0713 1272 6
  127.0764 7220 37
  132.1031 12524 64
  133.1062 1020 5
  143.0719 1540 7
  145.0871 14420 74
  146.0908 1080 5
  156.1039 8600 44
  157.1069 1112 5
  172.0984 1116 5
  174.1145 194100 999
  175.1173 17464 89
  176.1187 1356 6
  232.1571 3148 16
  276.183 2628 13
  318.1945 4464 22
  389.2364 1868 9
  407.2446 2908 14
  598.3662 1708 8
  772.458 5768 29
  773.4649 2664 13
  774.4606 1084 5
  774.4781 1436 7
  916.543 1612 8
//