ACCESSION: MSBNK-Waters-WA002470
RECORD_TITLE: Roxithromycin; LC-ESI-Q; MS; POS; 45 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 45 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0900002000-e2b51eec4f691a0143f6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  113 20 20
  115 20 20
  116 423 423
  117 27 27
  127 31 31
  158 999 999
  159 118 118
  160 12 12
  316 16 16
  523 47 47
  524 16 16
  541 20 20
  559 43 43
  560 16 16
  680 259 259
  681 98 98
  682 24 24
  838 98 98
  839 43 43
  840 12 12
//