ACCESSION: MSBNK-Athens_Univ-AU218509
RECORD_TITLE: Roxithromycin; LC-ESI-QTOF; MS2; HILIC; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 6.195 min
AC$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 837.5397
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$SPLASH: splash10-056r-0400019000-b4f11c3f339b4fa23c79
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
116.0715 C5H10NO2+ 1 116.0706 7.76
116.1076 C6H14NO+ 1 116.107 5.07
127.0756 C7H11O2+ 1 127.0754 2.14
158.1184 C8H16NO2+ 2 158.1176 5.59
159.1217 C7[13]CH16NO2+ 1 159.1215 1.65
316.2137 C19H28N2O2+ 9 316.2145 -2.49
398.2564 C24H34N2O3+ 10 398.2564 0.02
522.3342 C33H46O5+ 14 522.334 0.47
523.3365 C32[13]CH46O5+ 1 523.3379 -2.57
540.3577 C22H54NO13+ 15 540.359 -2.34
541.3599 C21[13]CH54NO13+ 1 541.3629 -5.4
555.3684 C34H51O6+ 13 555.368 0.69
558.3685 C22H56NO14+ 15 558.3695 -1.81
559.3716 C21[13]CH56NO14+ 1 559.3734 -3.25
573.3798 C22H57N2O14+ 15 573.3804 -1.03
603.3903 C23H59N2O15+ 13 603.391 -1.12
604.3919 C22[13]CH59N2O15+ 1 604.3949 -4.89
661.4318 C38H61O9+ 11 661.431 1.17
662.4347 C37[13]CH61O9+ 1 662.4349 -0.4
679.4449 C41H61NO7+ 10 679.4443 0.96
680.4473 C33H64N2O12+ 10 680.4454 2.78
681.4495 C30H67NO15+ 11 681.4505 -1.43
682.4523 C29[13]CH67NO15+ 1 682.4544 -3.17
837.5404 C41H77N2O15+ 1 837.5318 10.23
838.5437 C40[13]CH77N2O15+ 1 838.5357 9.48
839.5462 C39[13]C2H77N2O15+ 1 839.5391 8.45
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
116.0715 11956 5
116.1076 51580 21
127.0756 16968 7
158.1184 1589420 669
159.1217 110524 46
316.2137 47084 19
398.2564 17632 7
522.3342 118168 49
523.3365 33320 14
540.3577 36920 15
541.3599 12376 5
555.3684 19284 8
558.3685 122160 51
559.3716 38928 16
573.3798 25528 10
603.3903 41980 17
604.3919 12888 5
661.4318 45024 18
662.4347 16308 6
679.4449 2371096 999
680.4473 825476 347
681.4495 140792 59
682.4523 14836 6
837.5404 188384 79
838.5437 109628 46
839.5462 21820 9
//
