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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02560

Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+H]+

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

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02560
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0900000000-d8636d1c77cd93672dd9
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  82.5 2.29 2
  82.6 3.56 3
  82.7 5.06 5
  82.8 6.44 6
  82.9 7.28 7
  83.0 7.3 7
  83.1 6.45 6
  83.2 4.92 4
  83.3 3.02 3
  115.5 3.27 3
  115.6 4.95 4
  115.7 7.22 7
  115.8 9.42 9
  115.9 10.87 10
  116.0 11.3 11
  116.1 10.76 10
  116.2 9.34 9
  116.3 7.1 7
  116.4 4.34 4
  116.5 1.75 1
  157.1 0.9 0
  157.2 1.96 1
  157.3 4.38 4
  157.4 8.95 8
  157.5 16.37 16
  157.6 27.41 27
  157.7 42.89 42
  157.8 62.47 62
  157.9 82.58 82
  158.0 96.83 96
  158.1 100.0 99
  158.2 91.11 91
  158.3 72.49 72
  158.4 48.13 48
  158.5 23.93 23
  158.6 6.46 6
  158.7 0.2 0
  589.8 2.6 2
  589.9 3.75 3
  590.0 5.15 5
  590.1 6.55 6
  590.2 7.5 7
  590.3 7.53 7
  590.4 6.52 6
  590.5 4.73 4
  590.6 2.67 2
//

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