ACCESSION: MSBNK-RIKEN_NPDepo-NGA04307
RECORD_TITLE: Erythromycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-0002-0133910200-b1769eecd35cd5fc7b10
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  173.4 2.34 2
  173.5 3.2 3
  173.6 4.57 4
  173.7 7.68 7
  173.8 12.91 12
  173.9 17.95 17
  174.0 19.67 19
  174.1 17.71 17
  174.2 14.39 14
  174.3 11.27 11
  174.4 7.9 7
  174.5 4.15 4
  174.6 1.2 1
  248.2 1.6 1
  248.3 3.14 3
  248.4 7.13 7
  248.5 14.38 14
  248.6 22.81 22
  248.7 28.78 28
  248.8 31.32 31
  248.9 32.92 32
  249.0 35.4 35
  249.1 37.0 36
  249.2 34.48 34
  249.3 26.59 26
  249.4 15.48 15
  249.5 5.46 5
  249.6 0.38 0
  266.3 1.73 1
  266.4 3.17 3
  266.5 5.75 5
  266.6 8.94 8
  266.7 10.95 10
  266.8 10.2 10
  266.9 7.03 7
  267.0 3.43 3
  322.4 1.91 1
  322.5 4.16 4
  322.6 8.71 8
  322.7 14.93 14
  322.8 21.98 21
  322.9 30.2 30
  323.0 39.7 39
  323.1 48.08 48
  323.2 50.86 50
  323.3 44.86 44
  323.4 31.4 31
  323.5 16.14 16
  323.6 5.28 5
  323.7 1.61 1
  380.6 1.61 1
  380.7 2.93 2
  380.8 5.17 5
  380.9 7.74 7
  381.0 9.15 9
  381.1 8.31 8
  381.2 5.71 5
  381.3 2.98 2
  423.3 1.36 1
  423.4 2.51 2
  423.5 4.75 4
  423.6 9.25 9
  423.7 16.11 16
  423.8 23.33 23
  423.9 28.62 28
  424.0 31.34 31
  424.1 31.37 31
  424.2 27.52 27
  424.3 19.42 19
  424.4 9.92 9
  424.5 3.31 3
  497.2 1.53 1
  497.3 2.31 2
  497.4 4.31 4
  497.5 8.04 8
  497.6 13.8 13
  497.7 23.14 23
  497.8 38.24 38
  497.9 57.35 57
  498.0 74.31 74
  498.1 85.89 85
  498.2 94.6 94
  498.3 99.97 99
  498.4 93.79 93
  498.5 70.68 70
  498.6 38.73 38
  498.7 14.27 14
  498.8 1.7 1
  555.7 2.14 2
  555.8 4.18 4
  555.9 8.5 8
  556.0 14.2 14
  556.1 19.37 19
  556.2 22.16 22
  556.3 21.23 21
  556.4 16.39 16
  556.5 9.41 9
  556.6 3.33 3
  731.4 1.93 1
  731.5 2.82 2
  731.6 4.36 4
  731.7 6.89 6
  731.8 10.15 10
  731.9 12.89 12
  732.0 13.3 13
  732.1 10.64 10
  732.2 6.24 6
  732.3 2.64 2
  777.5 2.68 2
  777.6 3.88 3
  777.7 5.19 5
  777.8 6.54 6
  777.9 7.94 7
  778.0 9.14 9
  778.1 10.04 10
  778.2 11.62 11
  778.3 15.47 15
  778.4 21.1 21
  778.5 24.43 24
  778.6 21.36 21
  778.7 12.85 12
  778.8 4.33 4
  778.9 0.57 0
//