ACCESSION: MSBNK-RIKEN_NPDepo-NGA04693
RECORD_TITLE: Clarithromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-000j-0157450900-b51e0b1f403d8c8c2579
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  173.5 4.68 4
  173.6 6.18 6
  173.7 8.87 8
  173.8 12.48 12
  173.9 15.65 15
  174.0 16.22 16
  174.1 13.22 13
  174.2 8.23 8
  280.2 4.56 4
  280.3 6.82 6
  280.4 11.62 11
  280.5 20.66 20
  280.6 33.89 33
  280.7 46.98 46
  280.8 52.52 52
  280.9 46.07 46
  281.0 30.87 30
  281.1 15.22 15
  281.2 5.43 5
  336.2 3.25 3
  336.3 4.13 4
  336.4 8.21 8
  336.5 23.36 23
  336.6 52.66 52
  336.7 84.53 84
  336.8 95.93 95
  336.9 75.0 74
  337.0 36.26 36
  337.1 7.07 7
  455.1 4.1 4
  455.2 5.51 5
  455.3 8.46 8
  455.4 14.2 14
  455.5 24.09 24
  455.6 37.13 37
  455.7 47.4 47
  455.8 46.83 46
  455.9 33.59 33
  456.0 15.69 15
  456.1 3.58 3
  569.0 3.24 3
  569.1 5.35 5
  569.2 8.79 8
  569.3 11.9 11
  569.4 14.0 13
  569.5 17.6 17
  569.6 24.29 24
  569.7 30.71 30
  569.8 33.58 33
  569.9 34.89 34
  570.0 36.42 36
  570.1 34.46 34
  570.2 24.47 24
  570.3 11.93 11
  570.4 3.84 3
  745.1 3.35 3
  745.2 4.87 4
  745.3 7.63 7
  745.4 12.41 12
  745.5 20.76 20
  745.6 34.06 34
  745.7 50.07 50
  745.8 61.08 61
  745.9 59.83 59
  746.0 48.19 48
  746.1 36.35 36
  746.2 31.6 31
  746.3 30.02 29
  746.4 24.2 24
  746.5 13.9 13
  746.6 5.07 5
//