ACCESSION: MSBNK-RIKEN_NPDepo-NGA04306
RECORD_TITLE: Erythromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-0002-0493710000-48d6889e4fb713655168
PK$NUM_PEAK: 132
PK$PEAK: m/z int. rel.int.
  173.3 1.73 1
  173.4 2.82 2
  173.5 5.72 5
  173.6 12.44 12
  173.7 23.93 23
  173.8 38.86 38
  173.9 55.01 54
  174.0 69.9 69
  174.1 78.28 78
  174.2 72.69 72
  174.3 51.52 51
  174.4 24.74 24
  174.5 6.16 6
  174.6 0.12 0
  204.7 1.83 1
  204.8 3.22 3
  204.9 5.49 5
  205.0 7.84 7
  205.1 8.71 8
  205.2 7.21 7
  205.3 4.24 4
  248.2 2.03 2
  248.3 3.44 3
  248.4 6.77 6
  248.5 15.06 15
  248.6 32.22 32
  248.7 58.05 57
  248.8 83.91 83
  248.9 98.46 98
  249.0 99.94 99
  249.1 96.93 96
  249.2 94.44 94
  249.3 86.24 86
  249.4 65.57 65
  249.5 37.74 37
  249.6 14.28 14
  249.7 2.39 2
  266.6 3.08 3
  266.7 4.89 4
  266.8 8.1 8
  266.9 11.01 10
  267.0 11.0 10
  267.1 7.61 7
  267.2 3.34 3
  294.7 3.56 3
  294.8 5.53 5
  294.9 7.93 7
  295.0 10.32 10
  295.1 12.12 12
  295.2 12.72 12
  295.3 11.63 11
  295.4 8.88 8
  295.5 5.34 5
  295.6 2.4 2
  322.2 2.32 2
  322.3 4.08 4
  322.4 7.3 7
  322.5 12.58 12
  322.6 20.35 20
  322.7 30.31 30
  322.8 41.08 41
  322.9 51.17 51
  323.0 59.36 59
  323.1 62.71 62
  323.2 56.78 56
  323.3 41.16 41
  323.4 22.67 22
  323.5 9.51 9
  323.6 4.25 4
  423.4 2.53 2
  423.5 3.86 3
  423.6 5.63 5
  423.7 8.35 8
  423.8 12.11 12
  423.9 16.13 16
  424.0 19.2 19
  424.1 20.11 20
  424.2 17.92 17
  424.3 12.87 12
  424.4 6.83 6
  424.5 2.67 2
  441.5 3.34 3
  441.6 4.83 4
  441.7 6.45 6
  441.8 8.01 8
  441.9 9.23 9
  442.0 9.72 9
  442.1 9.1 9
  442.2 7.3 7
  442.3 4.86 4
  497.3 1.22 1
  497.4 2.53 2
  497.5 5.67 5
  497.6 12.61 12
  497.7 24.84 24
  497.8 40.25 40
  497.9 53.87 53
  498.0 63.22 63
  498.1 70.14 70
  498.2 75.18 75
  498.3 74.21 74
  498.4 63.54 63
  498.5 45.38 45
  498.6 26.05 26
  498.7 10.55 10
  498.8 1.51 1
  537.7 3.09 3
  537.8 4.75 4
  537.9 7.0 6
  538.0 8.51 8
  538.1 8.06 8
  538.2 5.78 5
  538.3 3.04 3
  555.6 2.7 2
  555.7 4.3 4
  555.8 6.68 6
  555.9 9.69 9
  556.0 12.54 12
  556.1 14.05 14
  556.2 13.35 13
  556.3 10.53 10
  556.4 6.59 6
  556.5 3.06 3
  731.9 5.48 5
  732.0 7.2 7
  732.1 10.5 10
  732.2 13.97 13
  732.3 15.08 15
  732.4 13.04 13
  732.5 9.31 9
  732.6 5.98 5
  732.7 2.92 2
//