ACCESSION: MSBNK-RIKEN_NPDepo-NGA02403
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: Rosamicin
CH$COMPOUND_CLASS: Polyketides
CH$FORMULA: C₃₁H₅₁NO₉
CH$EXACT_MASS: 581.7534
CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)C2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@H]2[C@@H]1C
CH$IUPAC: InChI=1S/C31H51NO9/c1-9-25-20(5)29-31(6,41-29)12-10-23(34)17(2)14-21(11-13-33)28(19(4)24(35)16-26(36)39-25)40-30-27(37)22(32(7)8)15-18(3)38-30/h10,12-13,17-22,24-25,27-30,35,37H,9,11,14-16H2,1-8H3/b12-10+/t17-,18-,19+,20-,21+,22+,24-,25-,27?,28-,29+,30+,31+/m1/s1
CH$LINK: CAS 35834-26-5
CH$LINK: CHEMSPIDER 16736170
CH$LINK: INCHIKEY IUPCWCLVECYZRV-DOMYNTMMSA-N
CH$LINK: PUBCHEM CID:44661926

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$SPLASH: splash10-0a4i-0900000000-8909fc4a9eb8df52c8e4
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  115.7 2.24 2
  115.8 3.54 3
  115.9 4.96 4
  116.0 6.09 6
  116.1 6.49 6
  116.2 6.07 6
  116.3 5.03 5
  116.4 3.6 3
  157.3 1.25 1
  157.4 4.11 4
  157.5 9.11 9
  157.6 17.43 17
  157.7 31.09 31
  157.8 50.62 50
  157.9 72.66 72
  158.0 90.89 90
  158.1 100.0 99
  158.2 98.41 98
  158.3 86.97 86
  158.4 67.06 66
  158.5 41.87 41
  158.6 18.03 18
  158.7 3.05 3
  581.8 2.28 2
  581.9 3.9 3
  582.0 6.05 6
  582.1 8.35 8
  582.2 10.21 10
  582.3 11.23 11
  582.4 11.39 11
  582.5 10.61 10
  582.6 8.51 8
  582.7 5.2 5
  582.8 1.86 1
//