ACCESSION: MSBNK-Athens_Univ-AU105711
RECORD_TITLE: Tylosin; LC-ESI-QTOF; MS2; HILIC; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.281 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$FOCUSED_ION: BASE_PEAK 916.5289
MS$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-0900000000-535ab92524a0fd90bbdd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0708 C5H10NO2+ 2 116.0706 1.52
127.0754 C7H11O2+ 1 127.0754 0.41
132.102 C6H14NO2+ 2 132.1019 0.58
143.07 C7H11O3+ 2 143.0703 -1.9
145.0859 C7H13O3+ 2 145.0859 0.1
146.0889 C6[13]CH13O3+ 1 146.0898 -6.23
156.102 C8H14NO2+ 2 156.1019 0.41
174.1129 C8H16NO3+ 2 174.1125 2.59
175.1159 C5H19O6+ 3 175.1176 -9.67
176.1172 C4[13]CH19O6+ 1 176.1215 -24.64
232.1545 C11H22NO4+ 4 232.1543 0.65
276.1811 C13H26NO5+ 6 276.1805 1.83
318.1917 C15H28NO6+ 6 318.1911 1.86
389.2329 C23H33O5+ 7 389.2323 1.59
407.2437 C23H35O6+ 7 407.2428 2.23
598.36 C46H46+ 11 598.3594 0.93
772.4515 C39H66NO14+ 8 772.4478 4.8
773.4548 C38[13]CH66NO14+ 1 773.4517 4.09
916.5323 C46H78NO17+ 1 916.5264 6.38
917.5371 C45[13]CH78NO17+ 1 917.5303 7.37
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
116.0708 14876 5
127.0754 90760 35
132.102 153076 59
143.07 15404 6
145.0859 188120 73
146.0889 14016 5
156.102 124096 48
174.1129 2564132 999
175.1159 211728 82
176.1172 14808 5
232.1545 27344 10
276.1811 27128 10
318.1917 54204 21
389.2329 22584 8
407.2437 30308 11
598.36 26172 10
772.4515 99008 38
773.4548 45968 17
916.5323 28812 11
917.5371 16600 6
//
