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MassBank Record: MSBNK-RIKEN_NPDepo-NGA04696

Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+HCOO]-

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA04696
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0006-0000010900-1c5b718c6ea27f512d24
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  569.3 1.57 1
  569.4 2.82 2
  569.5 4.85 4
  569.6 7.29 7
  569.7 9.35 9
  569.8 10.55 10
  569.9 11.2 11
  570.0 11.9 11
  570.1 12.79 12
  570.2 13.49 13
  570.3 13.57 13
  570.4 12.62 12
  570.5 10.3 10
  570.6 6.75 6
  570.7 3.08 3
  745.7 0.96 0
  745.8 1.94 1
  745.9 3.99 3
  746.0 6.86 6
  746.1 9.51 9
  746.2 10.74 10
  746.3 10.13 10
  746.4 8.15 8
  746.5 5.66 5
  746.6 3.27 3
  791.3 1.55 1
  791.4 3.19 3
  791.5 6.98 6
  791.6 14.47 14
  791.7 26.15 26
  791.8 39.99 39
  791.9 53.42 53
  792.0 66.96 66
  792.1 82.07 81
  792.2 95.23 95
  792.3 99.99 99
  792.4 94.85 94
  792.5 82.67 82
  792.6 63.89 63
  792.7 38.71 38
  792.8 14.23 14
  792.9 1.28 1
//

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