ACCESSION: MSBNK-RIKEN_NPDepo-NGA02218
RECORD_TITLE: Erythromycin propionate; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-03dl-0090000800-ca3acc8c7d8d536d001c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  213.1 2.19 2
  213.2 3.58 3
  213.3 6.0 5
  213.4 11.35 11
  213.5 22.36 22
  213.6 40.3 40
  213.7 63.18 63
  213.8 85.59 85
  213.9 99.84 99
  214.0 98.98 98
  214.1 81.4 81
  214.2 53.28 53
  214.3 25.75 25
  214.4 7.12 7
  214.5 0.03 0
  789.3 6.12 6
  789.4 7.06 7
  789.5 8.57 8
  789.6 12.72 12
  789.7 20.98 20
  789.8 31.39 31
  789.9 39.29 39
  790.0 42.22 42
  790.1 43.59 43
  790.2 49.91 49
  790.3 62.95 62
  790.4 74.71 74
  790.5 72.86 72
  790.6 53.41 53
  790.7 26.24 26
  790.8 5.74 5
  790.9 0.06 0
//