ACCESSION: MSBNK-RIKEN_NPDepo-NGA02402
RECORD_TITLE: Rosamicin; 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$NAME: Rosamicin
CH$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$SPLASH: splash10-0a59-0900070000-336c150075c3b8de7c3c
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  157.2 0.45 0
  157.3 1.44 1
  157.4 4.2 4
  157.5 9.42 9
  157.6 17.68 17
  157.7 29.94 29
  157.8 46.94 46
  157.9 67.25 67
  158.0 86.25 86
  158.1 98.33 98
  158.2 100.0 99
  158.3 90.45 90
  158.4 70.6 70
  158.5 44.16 44
  158.6 18.81 18
  158.7 2.41 2
  581.4 0.56 0
  581.5 2.15 2
  581.6 5.48 5
  581.7 10.85 10
  581.8 18.28 18
  581.9 27.81 27
  582.0 39.46 39
  582.1 52.39 52
  582.2 64.31 64
  582.3 72.37 72
  582.4 74.28 74
  582.5 68.31 68
  582.6 53.67 53
  582.7 32.96 32
  582.8 13.05 13
  582.9 0.72 0
//