ACCESSION: MSBNK-RIKEN_NPDepo-NGA02217
RECORD_TITLE: Erythromycin propionate; 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$NAME: Erythromycin propionate
CH$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$SPLASH: splash10-03di-0290000000-89a8a189a02d64aa07b4
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  115.2 2.84 2
  115.3 4.35 4
  115.4 6.43 6
  115.5 8.94 8
  115.6 11.67 11
  115.7 13.87 13
  115.8 14.25 14
  115.9 12.29 12
  116.0 9.38 9
  116.1 7.36 7
  116.2 6.34 6
  116.3 5.09 5
  116.4 2.95 2
  139.5 2.89 2
  139.6 4.52 4
  139.7 6.57 6
  139.8 8.15 8
  139.9 8.01 8
  140.0 5.81 5
  140.1 2.81 2
  213.0 1.6 1
  213.1 2.6 2
  213.2 4.52 4
  213.3 8.04 8
  213.4 13.73 13
  213.5 21.91 21
  213.6 33.22 33
  213.7 48.97 48
  213.8 69.3 69
  213.9 89.52 89
  214.0 99.96 99
  214.1 92.62 92
  214.2 68.76 68
  214.3 38.76 38
  214.4 14.72 14
  214.5 2.95 2
//