ACCESSION: MSBNK-RIKEN_NPDepo-NGA01648
RECORD_TITLE: Erythromycin; 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$NAME: Erythromycin
CH$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$SPLASH: splash10-0a4i-0900010000-f1d765530ac99541a779
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  82.5 2.06 2
  82.6 3.42 3
  82.7 5.13 5
  82.8 6.82 6
  82.9 8.02 8
  83.0 8.31 8
  83.1 7.45 7
  83.2 5.54 5
  83.3 3.16 3
  115.6 2.95 2
  115.7 4.54 4
  115.8 6.89 6
  115.9 9.22 9
  116.0 10.61 10
  116.1 10.62 10
  116.2 9.23 9
  116.3 6.71 6
  116.4 3.7 3
  157.1 1.1 1
  157.2 2.17 2
  157.3 4.53 4
  157.4 8.74 8
  157.5 15.05 15
  157.6 24.24 24
  157.7 38.08 38
  157.8 57.36 57
  157.9 78.77 78
  158.0 95.06 94
  158.1 100.0 99
  158.2 92.41 92
  158.3 74.88 74
  158.4 51.18 51
  158.5 26.6 26
  158.6 7.8 7
  158.7 0.23 0
  521.9 2.29 2
  522.0 3.53 3
  522.1 4.69 4
  522.2 5.36 5
  522.3 5.29 5
  522.4 4.42 4
  522.5 2.92 2
  575.6 2.01 2
  575.7 3.54 3
  575.8 5.73 5
  575.9 8.6 8
  576.0 12.09 12
  576.1 15.68 15
  576.2 18.15 18
  576.3 18.34 18
  576.4 16.0 15
  576.5 11.79 11
  576.6 6.9 6
  576.7 2.67 2
//