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MassBank Record: WA002471

Roxithromycin; LC-ESI-Q; MS; POS; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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
//

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