ACCESSION: MSBNK-RIKEN_NPDepo-NGA04694
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0002-0143050900-e50bb35a14a19ddd1343
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  173.3 3.13 3
  173.4 4.59 4
  173.5 7.75 7
  173.6 12.8 12
  173.7 17.75 17
  173.8 18.88 18
  173.9 14.51 14
  174.0 7.45 7
  174.1 2.23 2
  280.0 2.57 2
  280.1 4.1 4
  280.2 5.71 5
  280.3 6.57 6
  280.4 7.19 7
  280.5 9.87 9
  280.6 16.86 16
  280.7 27.6 27
  280.8 37.7 37
  280.9 42.07 42
  281.0 40.4 40
  281.1 37.45 37
  281.2 35.87 35
  281.3 31.96 31
  281.4 22.03 22
  281.5 9.51 9
  281.6 1.49 1
  336.1 2.72 2
  336.2 4.27 4
  336.3 6.93 6
  336.4 10.09 10
  336.5 12.62 12
  336.6 14.32 14
  336.7 16.1 16
  336.8 18.11 18
  336.9 18.86 18
  337.0 17.09 17
  337.1 13.45 13
  337.2 9.6 9
  337.3 6.5 6
  337.4 4.27 4
  394.6 4.05 4
  394.7 5.74 5
  394.8 8.01 8
  394.9 9.77 9
  395.0 10.55 10
  395.1 10.38 10
  395.2 9.01 9
  395.3 6.43 6
  395.4 3.65 3
  569.4 2.2 2
  569.5 3.78 3
  569.6 7.23 7
  569.7 13.42 13
  569.8 20.98 20
  569.9 25.82 25
  570.0 25.69 25
  570.1 25.06 25
  570.2 31.86 31
  570.3 47.28 47
  570.4 60.78 60
  570.5 58.54 58
  570.6 39.28 39
  570.7 15.33 15
  570.8 1.41 1
  745.2 2.74 2
  745.3 4.53 4
  745.4 7.51 7
  745.5 11.0 10
  745.6 14.36 14
  745.7 18.5 18
  745.8 25.6 25
  745.9 37.25 37
  746.0 54.27 54
  746.1 75.95 75
  746.2 95.38 95
  746.3 99.02 98
  746.4 79.23 79
  746.5 46.34 46
  746.6 19.42 19
  746.7 9.79 9
  746.8 6.68 6
  746.9 3.41 3
//