ACCESSION: MSBNK-Athens_Univ-AU218502
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; CE: 20 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 2185
CH$NAME: Roxithromycin
CH$NAME: (3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C41H76N2O15
CH$EXACT_MASS: 836.5245697
CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/b42-31+/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
CH$LINK: CAS
80214-83-1
CH$LINK: CHEBI
48935
CH$LINK: KEGG
D01710
CH$LINK: PUBCHEM
CID:6915744
CH$LINK: INCHIKEY
RXZBMPWDPOLZGW-XMRMVWPWSA-N
CH$LINK: CHEMSPIDER
5291557
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 9.386 min
AC$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 419.2725
MS$FOCUSED_ION: PRECURSOR_M/Z 837.5318
MS$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$SPLASH: splash10-000i-0100006090-4f6c1683e1fa2017af62
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.1067 C6H14NO+ 2 116.107 -2.71
158.1179 C8H16NO2+ 2 158.1176 2.11
159.1215 C7[13]CH16NO2+ 1 159.1215 0.12
316.2134 C19H28N2O2+ 9 316.2145 -3.51
317.2151 C23H27N+ 9 317.2138 3.96
522.3384 C26H50O10+ 13 522.3398 -2.86
540.359 C22H54NO13+ 15 540.359 0.05
558.3663 C32H50N2O6+ 13 558.3663 -0.12
559.3711 C31[13]CH50N2O6+ 1 559.3702 1.59
603.3936 C41H51N2O2+ 13 603.3945 -1.49
661.4385 C34H63NO11+ 10 661.4396 -1.64
679.443 C41H61NO7+ 11 679.4443 -1.8
680.4459 C33H64N2O12+ 11 680.4454 0.82
681.4492 C30H67NO15+ 11 681.4505 -2
682.447 C29[13]CH67NO15+ 1 682.4544 -10.86
716.4685 C33H68N2O14+ 8 716.4665 2.77
837.5402 C41H77N2O15+ 1 837.5318 9.99
838.5426 C40[13]CH77N2O15+ 1 838.5357 8.12
839.5463 C39[13]C2H77N2O15+ 1 839.5391 8.57
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
116.1067 1688 10
158.1179 26512 161
159.1215 2204 13
316.2134 4280 26
317.2151 1016 6
522.3384 3184 19
540.359 1736 10
558.3663 9772 59
559.3711 2844 17
603.3936 1060 6
661.4385 1324 8
679.443 131240 797
680.4459 46032 279
681.4492 9972 60
682.447 1980 12
716.4685 3188 19
837.5402 164300 999
838.5426 91704 557
839.5463 17444 106
//
