ACCESSION: MSBNK-RIKEN_NPDepo-NGA02219
RECORD_TITLE: Erythromycin propionate; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0006-0010000900-a9129e3f7ad7f35e885b
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  213.1 1.98 1
  213.2 3.66 3
  213.3 6.27 6
  213.4 9.38 9
  213.5 12.19 12
  213.6 14.23 14
  213.7 15.76 15
  213.8 17.59 17
  213.9 19.94 19
  214.0 21.49 21
  214.1 20.21 20
  214.2 15.3 15
  214.3 8.56 8
  214.4 2.99 2
  789.2 1.18 1
  789.3 2.45 2
  789.4 5.29 5
  789.5 10.56 10
  789.6 18.67 18
  789.7 30.14 30
  789.8 46.38 46
  789.9 67.34 67
  790.0 87.47 87
  790.1 98.83 98
  790.2 99.72 99
  790.3 94.64 94
  790.4 84.33 84
  790.5 64.77 64
  790.6 38.06 38
  790.7 15.1 15
  790.8 4.29 4
  790.9 1.17 1
//