ACCESSION: MSBNK-Waters-WA002473
RECORD_TITLE: Roxithromycin; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-03e9-0000009050-2751c35c776ea209e4d2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  113 43 43
  119 12 12
  129 12 12
  169 51 51
  174 16 16
  484 47 47
  485 12 12
  642 39 39
  643 16 16
  660 999 999
  661 368 368
  662 86 86
  663 16 16
  690 20 20
  836 51 51
  837 24 24
  872 31 31
  873 12 12
  874 12 12
  882 541 541
  883 255 255
  884 74 74
  885 20 20
//