ACCESSION: MSBNK-Athens_Univ-AU218510
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 40 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 40 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 837.5405
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$SPLASH: splash10-0a4i-0900002000-5c99c5aae67d72e36c29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0716 C5H10NO2+ 1 116.0706 8.76
116.1081 C6H14NO+ 1 116.107 9.75
127.0763 C7H11O2+ 1 127.0754 7.1
158.1191 C8H16NO2+ 1 158.1176 9.97
159.122 C5H19O5+ 3 159.1227 -4.3
160.1239 C4[13]CH19O5+ 1 160.1266 -16.85
176.129 C8H18NO3+ 3 176.1281 4.95
246.1715 C15H22N2O+ 5 246.1727 -4.73
380.2468 C11H40O13+ 11 380.2463 1.12
398.2573 C11H42O14+ 9 398.2569 0.97
416.2677 C11H44O15+ 10 416.2675 0.48
446.2798 C15H44NO13+ 12 446.2807 -2.05
522.3363 C36H44NO2+ 14 522.3367 -0.74
523.3392 C35[13]CH44NO2+ 1 523.3406 -2.5
540.3583 C22H54NO13+ 15 540.359 -1.28
555.3698 C22H55N2O13+ 14 555.3699 -0.06
558.3694 C22H56NO14+ 14 558.3695 -0.31
559.372 C21[13]CH56NO14+ 1 559.3734 -2.5
573.3798 C22H57N2O14+ 15 573.3804 -1.16
603.3914 C38H53NO5+ 14 603.3918 -0.67
604.3937 C37[13]CH53NO5+ 1 604.3957 -3.28
661.433 C41H59NO6+ 10 661.4337 -1.09
662.4372 C40[13]CH59NO6+ 1 662.4376 -0.56
679.4453 C41H61NO7+ 10 679.4443 1.48
680.4481 C38H64O10+ 10 680.4494 -1.97
681.4512 C37[13]CH64O10+ 1 681.4533 -3.03
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
116.0716 39932 16
116.1081 106672 42
127.0763 34580 13
158.1191 2487496 999
159.122 279760 112
160.1239 13936 5
176.129 13108 5
246.1715 14000 5
380.2468 19512 7
398.2573 45088 18
416.2677 18456 7
446.2798 18912 7
522.3363 70884 28
523.3392 22508 9
540.3583 22036 8
555.3698 26900 10
558.3694 43812 17
559.372 13736 5
573.3798 19936 8
603.3914 33680 13
604.3937 13240 5
661.433 31796 12
662.4372 13252 5
679.4453 425988 171
680.4481 157700 63
681.4512 27452 11
//
