MassBank Record: MSBNK-Waters-WA002471
ACCESSION: MSBNK-Waters-WA002471
RECORD_TITLE: Roxithromycin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Roxithromycin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C41H76N2O15
CH$EXACT_MASS: 836.52457
CH$SMILES: C(OC(O3)CC(OC)(C(O)C(C)3)C)(C1C)C(C(OC(CC)C(C(C(C(C(C)CC(C1OC(C2O)OC(C)CC2N(C)C)(C)O)=NOCOCCOC)C)O)(C)O)=O)C
CH$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: INCHIKEY
RXZBMPWDPOLZGW-HEWSMUCTSA-N
AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 14.200 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0019-0500017090-e4e05fa8c7dc99338816
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
115 78 78
116 184 184
127 39 39
142 12 12
158 611 611
159 63 63
316 55 55
317 12 12
523 35 35
524 12 12
541 24 24
559 90 90
560 27 27
680 972 972
681 357 357
682 94 94
683 16 16
717 39 39
718 16 16
838 999 999
839 458 458
840 137 137
841 31 31
860 31 31
861 16 16
868 12 12
//