ACCESSION: MSBNK-Athens_Univ-AU218504
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
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 40 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$CHROMATOGRAPHY: RETENTION_TIME 9.394 min
AC$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 837.5359
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$SPLASH: splash10-0a4i-0900001000-57bbe3261139076ff147
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.071 C5H10NO2+ 1 116.0706 3.34
116.1075 C6H14NO+ 1 116.107 4.24
127.0756 C7H11O2+ 1 127.0754 1.77
158.1184 C8H16NO2+ 2 158.1176 5.32
159.1215 C5H19O5+ 3 159.1227 -7.37
160.1233 C4[13]CH19O5+ 1 160.1266 -20.74
380.2463 C11H40O13+ 11 380.2463 -0.1
398.2565 C24H34N2O3+ 10 398.2564 0.38
416.2669 C24H36N2O4+ 10 416.267 -0.13
446.2785 C25H38N2O5+ 12 446.2775 2.25
522.3346 C33H46O5+ 13 522.334 1.29
523.3383 C32[13]CH46O5+ 1 523.3379 0.8
540.3554 C32H48N2O5+ 14 540.3558 -0.69
555.3683 C34H51O6+ 13 555.368 0.58
558.3687 C22H56NO14+ 15 558.3695 -1.54
573.3773 C34H53O7+ 14 573.3786 -2.29
603.3902 C23H59N2O15+ 13 603.391 -1.27
661.4327 C41H59NO6+ 10 661.4337 -1.46
679.4431 C41H61NO7+ 11 679.4443 -1.65
680.4458 C33H64N2O12+ 11 680.4454 0.64
681.4508 C32[13]CH64N2O12+ 1 681.4493 2.26
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
116.071 9808 10
116.1075 24360 27
127.0756 9828 10
158.1184 895448 999
159.1215 69236 77
160.1233 4804 5
380.2463 4920 5
398.2565 11708 13
416.2669 4524 5
446.2785 4588 5
522.3346 16536 18
523.3383 6000 6
540.3554 5800 6
555.3683 6464 7
558.3687 10628 11
573.3773 4752 5
603.3902 7508 8
661.4327 7968 8
679.4431 76208 85
680.4458 33968 37
681.4508 6664 7
//
