ACCESSION: MSBNK-Athens_Univ-AU218506
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; CE: Ramp 32.6-48.9 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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,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]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=NOCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C41H76N2O15/c1-15-29-41(10,49)34(45)24(4)31(42-53-21-52-17-16-50-13)22(2)19-39(8,48)36(58-38-32(44)28(43(11)12)18-23(3)54-38)25(5)33(26(6)37(47)56-29)57-30-20-40(9,51-14)35(46)27(7)55-30/h22-30,32-36,38,44-46,48-49H,15-21H2,1-14H3/t22-,23-,24+,25+,26-,27+,28+,29-,30+,32-,33+,34-,35+,36-,38+,39-,40-,41-/m1/s1
CH$LINK: CHEBI 48844
CH$LINK: PUBCHEM CID:444037
CH$LINK: INCHIKEY RXZBMPWDPOLZGW-HITVVWEBSA-N
CH$LINK: CHEMSPIDER 392060
CH$LINK: COMPTOX DTXSID8041117

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 32.6-48.9 eV
AC$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 9.010 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$FOCUSED_ION: BASE_PEAK 419.2695
MS$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 2.10.1

PK$SPLASH: splash10-0a59-3900003000-bff3abd66465353cd16d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0537 C4H7+ 1 55.0542 -8.82
  72.0804 C4H10N+ 1 72.0808 -5.28
  83.0491 C5H7O+ 1 83.0491 -0.39
  84.0524 C4[13]CH7O+ 1 84.053 -8.07
  87.0441 C4H7O2+ 1 87.0441 0.25
  88.0753 C4H10NO+ 1 88.0757 -4.82
  98.0973 C6H12N+ 1 98.0964 8.78
  99.0807 C6H11O+ 1 99.0804 2.31
  113.0608 C6H9O2+ 1 113.0597 9.43
  115.0767 C6H11O2+ 1 115.0754 11.63
  116.0713 C5H10NO2+ 1 116.0706 6.29
  116.1081 C6H14NO+ 1 116.107 9.58
  117.1111 C5[13]CH14NO+ 1 117.1109 1.79
  127.0751 C7H11O2+ 1 127.0754 -2.22
  158.1167 C8H16NO2+ 2 158.1176 -5.47
  159.1198 C7[13]CH16NO2+ 1 159.1215 -10.48
  160.122 C6[13]C2H16NO2+ 1 160.1248 -17.57
  176.127 C8H18NO3+ 3 176.1281 -6.56
  316.211 CH36N2O15+ 10 316.211 -0.04
  380.24 C18H36O8+ 11 380.2405 -1.16
  398.2532 C21H36NO6+ 11 398.2537 -1.38
  416.2646 C21H38NO7+ 11 416.2643 0.85
  446.2756 C22H40NO8+ 11 446.2748 1.64
  522.3301 C25H48NO10+ 14 522.3273 5.38
  523.3311 C24[13]CH48NO10+ 1 523.3312 -0.13
  540.3513 C26H52O11+ 14 540.3504 1.67
  555.3647 C29H51N2O8+ 13 555.364 1.32
  558.3644 C29H52NO9+ 13 558.3637 1.26
  559.3683 C28[13]CH52NO9+ 1 559.3676 1.31
  573.3745 C29H53N2O9+ 14 573.3746 -0.17
  603.3845 C30H55N2O10+ 13 603.3851 -1.08
  661.4274 C33H61N2O11+ 11 661.427 0.55
  679.4382 C33H63N2O12+ 11 679.4376 1
  680.4415 C32[13]CH63N2O12+ 1 680.4415 0.07
  681.4445 C31[13]C2H63N2O12+ 1 681.4448 -0.47
  837.5349 C41H77N2O15+ 1 837.5318 3.59
  838.5381 C40[13]CH77N2O15+ 1 838.5357 2.86
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  55.0537 4184 6
  72.0804 37280 61
  83.0491 238992 397
  84.0524 10356 17
  87.0441 6284 10
  88.0753 6700 11
  98.0973 25760 42
  99.0807 3376 5
  113.0608 7340 12
  115.0767 10836 18
  116.0713 24248 40
  116.1081 101396 168
  117.1111 6308 10
  127.0751 10416 17
  158.1167 600744 999
  159.1198 55784 92
  160.122 3196 5
  176.127 3960 6
  316.211 5404 8
  380.24 4372 7
  398.2532 10372 17
  416.2646 4140 6
  446.2756 4596 7
  522.3301 22032 36
  523.3311 5608 9
  540.3513 6204 10
  555.3647 5976 9
  558.3644 17736 29
  559.3683 4732 7
  573.3745 5668 9
  603.3845 7600 12
  661.4274 8620 14
  679.4382 182892 304
  680.4415 68480 113
  681.4445 15208 25
  837.5349 11512 19
  838.5381 5760 9
//