ACCESSION: MSBNK-RIKEN_NPDepo-NGA02220
RECORD_TITLE: Erythromycin propionate; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Erythromycin propionate
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₄₀H₇₁NO₁₄
CH$EXACT_MASS: 790.0102
CH$SMILES: CCC(=O)OC1C(O[C@@H]2C(C)[C@H](OC3CC(C)(OC)[C@H](O)[C@@H](C)O3)[C@@H](C)C(=O)OC(CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@]2(C)O)OC(C)CC1N(C)C
CH$IUPAC: InChI=1S/C40H71NO14/c1-15-27-40(11,48)33(44)22(5)30(43)20(3)18-38(9,47)35(55-37-32(53-28(42)16-2)26(41(12)13)17-21(4)50-37)23(6)31(24(7)36(46)52-27)54-29-19-39(10,49-14)34(45)25(8)51-29/h20-27,29,31-35,37,44-45,47-48H,15-19H2,1-14H3/t20-,21?,22+,23?,24-,25-,26?,27?,29?,31+,32?,33-,34-,35-,37?,38+,39?,40-/m1/s1
CH$LINK: CAS 134-36-1
CH$LINK: CHEMSPIDER 3143
CH$LINK: INCHIKEY TYQXKHPOXXXCTP-BKHFUURZSA-N

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$SPLASH: splash10-0006-0000000900-9087a49446c516cb9435
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  789.0 1.49 1
  789.1 2.42 2
  789.2 4.24 4
  789.3 7.28 7
  789.4 11.25 11
  789.5 15.31 15
  789.6 19.0 18
  789.7 23.18 23
  789.8 29.72 29
  789.9 40.16 40
  790.0 54.69 54
  790.1 71.84 71
  790.2 88.63 88
  790.3 99.99 99
  790.4 98.43 98
  790.5 78.74 78
  790.6 46.02 45
  790.7 15.23 15
  790.8 0.6 0
//