ACCESSION: MSBNK-RIKEN_NPDepo-CB000349
RECORD_TITLE: Erythromycin propionate; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0006-0010000900-43937f8c3f42a2c57821
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
  157.9000 161280.7500 22
  213.5000 730654.6875 105
  213.6000 1251563.5000 181
  213.7000 1607691.6250 233
  213.8000 1898392.1250 276
  213.9000 1941651.2500 282
  214.0000 2014438.5000 293
  214.1000 2010310.2500 292
  214.2000 1854145.2500 269
  214.3000 1848311.6250 268
  214.4000 1534096.8750 223
  214.5000 1209201.7500 175
  214.6000 477649.5000 68
  214.7000 282353.4688 40
  214.8000 235145.0000 33
  214.9000 237568.2344 33
  215.0000 237209.2344 33
  215.1000 250941.0000 35
  215.2000 176358.7344 24
  215.3000 195206.2344 27
  215.4000 181743.7500 25
  613.8000 238286.2500 33
  613.9000 247171.4844 35
  614.0000 269429.4688 38
  614.1000 256774.7344 36
  614.2000 276789.0000 39
  614.3000 252287.2188 35
  614.4000 236581.0000 33
  614.5000 166486.2500 23
  631.7000 175192.0000 24
  631.8000 188923.7344 26
  631.9000 159575.4844 22
  632.0000 200052.7344 28
  632.1000 301200.9688 42
  632.2000 400464.4688 57
  632.3000 196462.7500 27
  715.8000 153113.5000 21
  715.9000 222759.5000 31
  716.0000 288815.5000 41
  716.1000 187038.9844 26
  716.2000 195924.2344 27
  716.3000 205527.5000 29
  716.4000 160921.7344 22
  772.1000 181025.7344 25
  772.2000 196103.7344 27
  789.4000 312240.2188 44
  789.5000 1299580.0000 188
  789.6000 3533547.0000 514
  789.7000 5705945.5000 832
  789.8000 6442703.5000 939
  789.9000 6499514.5000 948
  790.0000 6842898.5000 998
  790.1000 6799190.0000 991
  790.2000 6848642.5000 999
  790.3000 6788778.5000 990
  790.4000 5958950.5000 869
  790.5000 4992343.0000 727
  790.6000 3083809.7500 449
  790.7000 3073219.5000 447
  790.8000 3650491.7500 532
  790.9000 3935268.2500 573
  791.0000 4362658.0000 636
  791.1000 4154617.2500 605
  791.2000 4284574.5000 624
  791.3000 4156771.5000 605
  791.4000 3877290.0000 565
  791.5000 3201292.7500 466
  791.6000 1669619.2500 242
  791.7000 1572689.1250 228
  791.8000 1604191.5000 233
  791.9000 1587139.0000 230
  792.0000 1653194.7500 240
  792.1000 1797782.2500 261
  792.2000 1802808.1250 262
  792.3000 1650053.6250 239
  792.4000 1531314.5000 222
  792.5000 1418678.0000 206
  792.6000 657867.5000 95
  792.7000 434838.7500 62
  792.8000 433851.4063 62
  792.9000 442198.2188 63
  793.0000 457186.5313 65
  793.1000 455301.7500 65
  793.2000 455391.5000 65
  793.3000 508254.2188 73
  793.4000 372193.2188 53
  793.5000 310176.0000 44
//