ACCESSION: MSBNK-Athens_Univ-AU105710
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; HILIC; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.25
AUTHORS: Nikiforos Alygizakis, 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: 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$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.231 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 916.5285
MS$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-0900000203-2042c72c4920e9f13dfa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0753 C7H11O2+ 1 127.0754 -0.52
132.1018 C6H14NO2+ 2 132.1019 -0.49
145.0859 C7H13O3+ 2 145.0859 -0.02
146.0893 C6[13]CH13O3+ 1 146.0898 -3.84
156.1019 C8H14NO2+ 2 156.1019 0.22
174.1127 C8H16NO3+ 2 174.1125 1.09
175.1157 C5H19O6+ 2 175.1176 -10.78
176.1174 C4[13]CH19O6+ 1 176.1215 -23.23
232.1549 C11H22NO4+ 4 232.1543 2.23
276.1809 C13H26NO5+ 6 276.1805 1.36
318.1917 C15H28NO6+ 6 318.1911 1.76
319.1952 C14[13]CH28NO6+ 1 319.195 0.47
389.2336 C23H33O5+ 7 389.2323 3.37
391.2479 C23H35O5+ 8 391.2479 0.07
407.2438 C23H35O6+ 7 407.2428 2.34
408.2471 C22[13]CH35O6+ 1 408.2467 0.97
409.2584 C23H37O6+ 8 409.2585 -0.24
598.3599 C46H46+ 11 598.3594 0.81
599.3646 C45[13]CH46+ 1 599.3633 2.19
772.4511 C39H66NO14+ 8 772.4478 4.34
773.4552 C39H67NO14+ 7 773.4556 -0.58
774.4568 C38[13]CH67NO14+ 1 774.4595 -3.46
916.5324 C46H78NO17+ 1 916.5264 6.52
917.5343 C45[13]CH78NO17+ 1 917.5303 4.35
918.5368 C44[13]C2H78NO17+ 1 918.5337 3.39
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
127.0753 46340 29
132.1018 50508 31
145.0859 114312 72
146.0893 8052 5
156.1019 31980 20
174.1127 1579068 999
175.1157 93796 59
176.1174 8244 5
232.1549 9644 6
276.1809 23496 14
318.1917 99392 62
319.1952 16012 10
389.2336 20888 13
391.2479 8952 5
407.2438 38824 24
408.2471 10280 6
409.2584 9876 6
598.3599 29944 18
599.3646 10044 6
772.4511 408632 258
773.4552 165192 104
774.4568 35732 22
916.5324 452080 286
917.5343 245936 155
918.5368 65640 41
//
