ACCESSION: MSBNK-Athens_Univ-AU218511
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+
DATE: 2016.02.26
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 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$LINK: PUBCHEM
CID:6915744
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 6.180 min
AC$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 837.5394
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$SPLASH: splash10-0a4i-0900000000-ac9a75798444b83b9c4c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0714 C5H10NO2+ 1 116.0706 7.01
116.1079 C6H14NO+ 1 116.107 8.17
127.076 C7H11O2+ 1 127.0754 5.07
142.1235 C8H16NO+ 2 142.1226 5.99
158.119 C8H16NO2+ 1 158.1176 9.24
159.1219 C5H19O5+ 3 159.1227 -4.84
160.1237 C4[13]CH19O5+ 1 160.1266 -18.35
176.1291 C8H18NO3+ 3 176.1281 5.39
380.2471 C11H40O13+ 10 380.2463 2
398.2573 C11H42O14+ 9 398.2569 1.06
679.4432 C41H61NO7+ 11 679.4443 -1.6
680.4488 C40[13]CH61NO7+ 1 680.4482 0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
116.0714 59912 24
116.1079 89436 36
127.076 29044 11
142.1235 13996 5
158.119 2449364 999
159.1219 238920 97
160.1237 12392 5
176.1291 13020 5
380.2471 17180 7
398.2573 27372 11
679.4432 31136 12
680.4488 14356 5
//
