ACCESSION: MSBNK-RIKEN_NPDepo-NGA01646
RECORD_TITLE: Erythromycin; 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$NAME: Erythromycin
CH$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$SPLASH: splash10-001i-0100060900-a49854ee8df17932eff6
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  157.3 1.82 1
  157.4 3.01 3
  157.5 4.34 4
  157.6 5.95 5
  157.7 8.54 8
  157.8 12.82 12
  157.9 18.33 18
  158.0 23.29 23
  158.1 25.75 25
  158.2 24.77 24
  158.3 20.44 20
  158.4 13.76 13
  158.5 6.69 6
  158.6 1.57 1
  521.8 2.21 2
  521.9 3.44 3
  522.0 5.05 5
  522.1 6.64 6
  522.2 7.62 7
  522.3 7.48 7
  522.4 6.11 6
  522.5 3.99 3
  522.6 1.9 1
  539.8 2.09 2
  539.9 3.21 3
  540.0 4.25 4
  540.1 4.81 4
  540.2 4.69 4
  540.3 3.95 3
  540.4 2.86 2
  557.6 2.03 2
  557.7 2.96 2
  557.8 4.68 4
  557.9 7.43 7
  558.0 10.76 10
  558.1 13.5 13
  558.2 14.58 14
  558.3 13.63 13
  558.4 10.87 10
  558.5 7.02 7
  558.6 3.24 3
  575.3 1.12 1
  575.4 2.23 2
  575.5 4.31 4
  575.6 7.63 7
  575.7 12.26 12
  575.8 18.49 18
  575.9 26.93 26
  576.0 37.64 37
  576.1 48.87 48
  576.2 57.27 57
  576.3 59.46 59
  576.4 53.71 53
  576.5 40.94 40
  576.6 24.73 24
  576.7 10.15 10
  576.8 1.26 1
  715.8 2.69 2
  715.9 4.13 4
  716.0 5.71 5
  716.1 7.01 7
  716.2 7.92 7
  716.3 8.56 8
  716.4 8.66 8
  716.5 7.53 7
  716.6 5.03 5
  716.7 2.17 2
  733.3 1.82 1
  733.4 3.51 3
  733.5 6.16 6
  733.6 9.98 9
  733.7 15.44 15
  733.8 23.96 23
  733.9 37.28 37
  734.0 55.31 55
  734.1 74.76 74
  734.2 90.93 90
  734.3 100.0 99
  734.4 99.21 99
  734.5 86.89 86
  734.6 64.35 64
  734.7 37.55 37
  734.8 14.72 14
  734.9 2.37 2
//