ACCESSION: MSBNK-RIKEN_NPDepo-NGA02557
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Clarithromycin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₈H₆₉NO₁₃
CH$EXACT_MASS: 747.9725
CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1
CH$LINK: CAS 81103-11-9
CH$LINK: CHEMSPIDER 10342604
CH$LINK: INCHIKEY AGOYDEPGAOXOCK-KCBOHYOISA-N
CH$LINK: COMPTOX DTXSID3022829
CH$LINK: PUBCHEM CID:84029

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0000000900-9b115e69cddd841a43af
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  157.5 1.59 1
  157.6 2.58 2
  157.7 3.83 3
  157.8 5.12 5
  157.9 6.23 6
  158.0 7.05 7
  158.1 7.36 7
  158.2 6.73 6
  158.3 5.0 4
  158.4 2.71 2
  589.7 2.2 2
  589.8 3.59 3
  589.9 5.56 5
  590.0 7.7 7
  590.1 9.31 9
  590.2 10.01 9
  590.3 9.78 9
  590.4 8.66 8
  590.5 6.58 6
  590.6 3.84 3
  590.7 1.34 1
  747.3 1.3 1
  747.4 2.64 2
  747.5 5.21 5
  747.6 9.67 9
  747.7 16.63 16
  747.8 26.69 26
  747.9 40.19 40
  748.0 56.67 56
  748.1 74.21 74
  748.2 89.64 89
  748.3 99.36 99
  748.4 100.0 99
  748.5 89.15 89
  748.6 67.41 67
  748.7 40.34 40
  748.8 16.58 16
  748.9 2.32 2
//