ACCESSION: MSBNK-Athens_Univ-AU105603
RECORD_TITLE: Tilmicosin; LC-ESI-QTOF; MS2; CE: Ramp 33.3-49.9 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1056
CH$NAME: Tilmicosin
CH$NAME: (4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-7-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-diene-2,10-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C46H80N2O13
CH$EXACT_MASS: 868.5660
CH$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)N(C)C)O)CCN3C[C@@H](C[C@@H](C3)C)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC
CH$IUPAC: InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1
CH$LINK: CAS
108050-54-0
CH$LINK: PUBCHEM
CID:5282521
CH$LINK: INCHIKEY
JTSDBFGMPLKDCD-XVFHVFLVSA-N
CH$LINK: CHEMSPIDER
4445656
CH$LINK: COMPTOX
DTXSID5046011
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 33.3-49.9 eV
AC$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 6.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 260.1658
MS$FOCUSED_ION: PRECURSOR_M/Z 869.5733
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1
PK$SPLASH: splash10-00xr-0500001090-9d3af792a704a0a92056
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0648 C3H8N+ 1 58.0651 -5.26
84.0804 C5H10N+ 1 84.0808 -4.23
88.0752 C4H10NO+ 1 88.0757 -5.34
98.0967 C6H12N+ 1 98.0964 2.8
100.0774 C5H10NO+ 1 100.0757 16.68
114.0928 C6H12NO+ 1 114.0913 12.53
115.0982 C6H13NO+ 1 115.0992 -8.47
116.0708 C5H10NO2+ 1 116.0706 1.68
126.0911 C7H12NO+ 1 126.0913 -2.07
126.1278 C8H16N+ 1 126.1277 0.27
132.1021 C6H14NO2+ 1 132.1019 1.85
133.105 C10H13+ 2 133.1012 28.57
156.1017 C8H14NO2+ 1 156.1019 -1.51
174.113 C8H16NO3+ 2 174.1125 3.1
175.1159 C12H15O+ 2 175.1117 23.69
176.1186 C12H16O+ 2 176.1196 -5.32
504.3709 C33H48N2O2+ 13 504.371 -0.34
522.3857 C38H50O+ 13 522.3856 0.06
678.4622 C41H62N2O6+ 19 678.4602 2.83
679.4653 C38H65NO9+ 17 679.4654 -0.14
695.4879 C43H67O7+ 18 695.4881 -0.35
696.4735 C46H64O5+ 18 696.4748 -1.92
697.4782 C41H65N2O7+ 18 697.4786 -0.66
698.4784 C45H64NO5+ 18 698.4779 0.67
738.4955 C44H68NO8+ 14 738.4939 2.17
869.5834 C46H81N2O13+ 1 869.5733 11.62
870.5847 C45H80N3O13+ 3 870.5686 18.53
871.5915 C45H81N3O13+ 3 871.5764 17.32
872.5931 C44H80N4O13+ 2 872.5716 24.56
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
58.0648 552 8
84.0804 416 6
88.0752 1076 16
98.0967 668 10
100.0774 424 6
114.0928 424 6
115.0982 480 7
116.0708 1192 18
126.0911 412 6
126.1278 980 15
132.1021 7500 116
133.105 412 6
156.1017 3604 56
174.113 44020 684
175.1159 4056 63
176.1186 420 6
504.3709 336 5
522.3857 384 5
678.4622 932 14
679.4653 644 10
695.4879 356 5
696.4735 12136 188
697.4782 4584 71
698.4784 1540 23
738.4955 484 7
869.5834 64228 999
870.5847 29408 457
871.5915 7860 122
872.5931 1680 26
//
