ACCESSION: MSBNK-RIKEN_NPDepo-NGA04695
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0007-0002230900-bdb64356d2724cf16ced
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
  336.2 2.45 2
  336.3 3.73 3
  336.4 6.53 6
  336.5 11.16 11
  336.6 17.28 17
  336.7 24.02 23
  336.8 29.45 29
  336.9 30.99 30
  337.0 28.27 28
  337.1 25.29 25
  337.2 27.64 27
  337.3 36.02 35
  337.4 41.84 41
  337.5 37.23 37
  337.6 22.96 22
  337.7 8.01 8
  337.8 1.14 1
  427.4 3.12 3
  427.5 4.37 4
  427.6 6.67 6
  427.7 10.36 10
  427.8 14.85 14
  427.9 18.02 18
  428.0 17.26 17
  428.1 12.26 12
  428.2 6.03 6
  437.4 4.02 4
  437.5 5.33 5
  437.6 8.24 8
  437.7 12.76 12
  437.8 17.9 17
  437.9 22.62 22
  438.0 26.1 26
  438.1 27.06 27
  438.2 24.9 24
  438.3 21.21 21
  438.4 17.83 17
  438.5 14.26 14
  438.6 9.23 9
  438.7 4.23 4
  511.6 4.08 4
  511.7 5.63 5
  511.8 8.04 8
  511.9 11.58 11
  512.0 16.64 16
  512.1 23.87 23
  512.2 32.76 32
  512.3 39.39 39
  512.4 37.88 37
  512.5 26.81 26
  512.6 12.41 12
  512.7 2.75 2
  569.2 3.26 3
  569.3 4.9 4
  569.4 10.22 10
  569.5 23.11 23
  569.6 43.13 43
  569.7 61.52 61
  569.8 68.27 68
  745.0 2.91 2
  745.1 4.12 4
  745.2 6.24 6
  745.3 10.04 10
  745.4 16.22 16
  745.5 23.82 23
  745.6 29.86 29
  745.7 31.7 31
  745.8 30.3 30
  745.9 30.91 30
  746.0 38.98 38
  746.1 54.31 54
  746.2 70.69 70
  746.3 81.68 81
  746.4 84.08 83
  746.5 76.0 75
  746.6 56.9 56
  746.7 32.73 32
  746.8 11.59 11
  746.9 1.75 1
  791.3 4.05 4
  791.4 6.42 6
  791.5 11.46 11
  791.6 19.65 19
  791.7 28.41 28
  791.8 32.91 32
  791.9 30.87 30
  792.0 26.8 26
  792.1 29.7 29
  792.2 48.48 48
  792.3 78.08 78
  792.4 98.82 98
  792.5 91.69 91
  792.6 58.94 58
  792.7 22.9 22
  792.8 4.51 4
//