ACCESSION: MSBNK-RIKEN_NPDepo-NGA01647
RECORD_TITLE: Erythromycin; 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$NAME: Erythromycin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₇H₆₇NO₁₃
CH$EXACT_MASS: 733.9454
CH$SMILES: CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O
CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1
CH$LINK: CAS 114-07-8
CH$LINK: CHEMSPIDER 12041
CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N
CH$LINK: PUBCHEM CID:12560

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$SPLASH: splash10-056r-0400090200-cdaf97500e9563cc6f47
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  157.2 2.0 1
  157.3 4.01 4
  157.4 7.18 7
  157.5 11.47 11
  157.6 17.64 17
  157.7 27.07 27
  157.8 39.9 39
  157.9 53.78 53
  158.0 64.84 64
  158.1 69.77 69
  158.2 66.85 66
  158.3 55.87 55
  158.4 38.71 38
  158.5 20.04 20
  158.6 5.79 5
  158.7 0.0 0
  521.6 2.1 2
  521.7 3.44 3
  521.8 5.59 5
  521.9 8.6 8
  522.0 12.24 12
  522.1 15.83 15
  522.2 18.14 18
  522.3 17.83 17
  522.4 14.38 14
  522.5 8.88 8
  522.6 3.57 3
  539.7 2.4 2
  539.8 3.64 3
  539.9 5.2 5
  540.0 6.96 6
  540.1 8.81 8
  540.2 10.37 10
  540.3 10.73 10
  540.4 8.98 8
  540.5 5.46 5
  540.6 1.92 1
  557.4 1.22 1
  557.5 2.23 2
  557.6 3.59 3
  557.7 5.34 5
  557.8 7.76 7
  557.9 11.3 11
  558.0 15.92 15
  558.1 20.64 20
  558.2 23.84 23
  558.3 24.0 23
  558.4 20.44 20
  558.5 13.95 13
  558.6 6.79 6
  558.7 1.63 1
  575.2 1.38 1
  575.3 2.75 2
  575.4 5.14 5
  575.5 8.76 8
  575.6 13.66 13
  575.7 20.1 20
  575.8 28.87 28
  575.9 41.24 41
  576.0 57.99 57
  576.1 77.36 77
  576.2 93.76 93
  576.3 100.0 99
  576.4 91.87 91
  576.5 70.84 70
  576.6 43.48 43
  576.7 18.52 18
  576.8 2.79 2
  715.8 2.32 2
  715.9 3.27 3
  716.0 4.14 4
  716.1 4.99 4
  716.2 5.93 5
  716.3 6.75 6
  716.4 6.8 6
  716.5 5.57 5
  716.6 3.42 3
  733.4 1.41 1
  733.5 2.69 2
  733.6 4.5 4
  733.7 6.7 6
  733.8 9.54 9
  733.9 14.01 13
  734.0 21.14 21
  734.1 30.16 30
  734.2 38.02 37
  734.3 41.48 41
  734.4 39.61 39
  734.5 33.67 33
  734.6 25.19 25
  734.7 15.48 15
  734.8 6.6 6
  734.9 0.9 0
//