ACCESSION: MSBNK-RIKEN_NPDepo-NGA04305
RECORD_TITLE: Erythromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-
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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-0002-0391000000-75b3d28ea98651184556
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
  84.3 2.25 2
  84.4 3.25 3
  84.5 4.75 4
  84.6 6.45 6
  84.7 7.49 7
  84.8 7.16 7
  84.9 5.58 5
  85.0 3.61 3
  110.4 2.3 2
  110.5 3.42 3
  110.6 4.59 4
  110.7 5.12 5
  110.8 4.47 4
  110.9 2.91 2
  128.3 2.4 2
  128.4 3.51 3
  128.5 4.92 4
  128.6 6.54 6
  128.7 8.14 8
  128.8 9.24 9
  128.9 9.22 9
  129.0 7.9 7
  129.1 5.84 5
  129.2 3.9 3
  129.3 2.54 2
  173.3 1.72 1
  173.4 3.06 3
  173.5 5.16 5
  173.6 8.77 8
  173.7 14.16 14
  173.8 19.89 19
  173.9 24.31 24
  174.0 27.56 27
  174.1 30.2 30
  174.2 30.2 30
  174.3 24.67 24
  174.4 14.24 14
  174.5 4.54 4
  248.2 2.06 2
  248.3 3.9 3
  248.4 7.82 7
  248.5 14.46 14
  248.6 23.75 23
  248.7 36.21 36
  248.8 52.74 52
  248.9 71.45 71
  249.0 87.62 87
  249.1 97.86 97
  249.2 100.0 99
  249.3 89.36 89
  249.4 63.37 63
  249.5 30.42 30
  249.6 6.03 6
  249.7 0.45 0
  266.7 2.4 2
  266.8 3.67 3
  266.9 6.63 6
  267.0 11.48 11
  267.1 15.88 15
  267.2 16.47 16
  267.3 12.43 12
  267.4 6.44 6
  267.5 1.91 1
  322.4 1.44 1
  322.5 2.52 2
  322.6 4.64 4
  322.7 7.26 7
  322.8 9.6 9
  322.9 11.59 11
  323.0 13.78 13
  323.1 15.76 15
  323.2 15.67 15
  323.3 12.22 12
  323.4 6.98 6
  323.5 2.54 2
  441.5 2.13 2
  441.6 3.5 3
  441.7 5.11 5
  441.8 6.44 6
  441.9 7.0 6
  442.0 6.81 6
  442.1 6.48 6
  442.2 6.26 6
  442.3 5.56 5
  442.4 3.91 3
  442.5 1.86 1
  497.6 1.85 1
  497.7 3.86 3
  497.8 5.71 5
  497.9 5.84 5
  498.0 4.2 4
//