ACCESSION: MSBNK-Athens_Univ-AU218503
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 9.343 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$FOCUSED_ION: BASE_PEAK 837.5368
MS$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$SPLASH: splash10-0a6r-0600019000-e833ef5ebdc4e2f3629a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0715 C5H10NO2+ 1 116.0706 7.39
  116.1075 C6H14NO+ 1 116.107 4.79
  127.076 C7H11O2+ 1 127.0754 5.11
  158.1184 C8H16NO2+ 2 158.1176 5.12
  159.1028 C8H15O3+ 2 159.1016 8
  159.1216 C5H19O5+ 3 159.1227 -7.14
  160.1227 C4[13]CH19O5+ 1 160.1266 -24.55
  316.2139 C19H28N2O2+ 8 316.2145 -1.87
  317.217 C18[13]CH28N2O2+ 1 317.2184 -4.36
  383.2477 C27H31N2+ 8 383.2482 -1.37
  398.2549 C21H36NO6+ 10 398.2537 2.99
  416.2687 C11H44O15+ 10 416.2675 2.99
  446.2775 C25H38N2O5+ 11 446.2775 -0.13
  522.3341 C33H46O5+ 14 522.334 0.3
  523.3375 C32[13]CH46O5+ 1 523.3379 -0.66
  540.3571 C32H48N2O5+ 14 540.3558 2.48
  541.3608 C31[13]CH48N2O5+ 1 541.3597 2.01
  555.3688 C34H51O6+ 14 555.368 1.4
  558.3672 C32H50N2O6+ 13 558.3663 1.54
  559.3718 C29H53NO9+ 13 559.3715 0.6
  560.3704 C28[13]CH53NO9+ 1 560.3754 -8.95
  573.3804 C22H57N2O14+ 14 573.3804 -0.03
  574.3818 C21[13]CH57N2O14+ 1 574.3843 -4.41
  603.3904 C23H59N2O15+ 13 603.391 -1.06
  604.3954 C22[13]CH59N2O15+ 1 604.3949 0.85
  661.4322 C38H61O9+ 11 661.431 1.73
  662.4357 C37[13]CH61O9+ 1 662.4349 1.11
  679.4442 C41H61NO7+ 10 679.4443 -0.03
  680.4467 C33H64N2O12+ 11 680.4454 1.92
  681.4486 C40H61N2O7+ 11 681.4473 1.92
  682.4491 C39[13]CH61N2O7+ 1 682.4512 -3.12
  716.4681 C33H68N2O14+ 8 716.4665 2.22
  837.5398 C41H77N2O15+ 1 837.5318 9.51
  838.5434 C40[13]CH77N2O15+ 1 838.5357 9.07
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  116.0715 2652 8
  116.1075 9736 31
  127.076 4464 14
  158.1184 309444 999
  159.1028 2044 6
  159.1216 24464 78
  160.1227 1688 5
  316.2139 11720 37
  317.217 1848 5
  383.2477 1892 6
  398.2549 3452 11
  416.2687 2324 7
  446.2775 1836 5
  522.3341 20452 66
  523.3375 6120 19
  540.3571 6916 22
  541.3608 2644 8
  555.3688 3848 12
  558.3672 19724 63
  559.3718 8468 27
  560.3704 1764 5
  573.3804 5056 16
  574.3818 1592 5
  603.3904 7088 22
  604.3954 2488 8
  661.4322 6740 21
  662.4357 3132 10
  679.4442 300088 968
  680.4467 115832 373
  681.4486 20672 66
  682.4491 3312 10
  716.4681 1600 5
  837.5398 25264 81
  838.5434 15456 49
//