ACCESSION: MSBNK-RIKEN_NPDepo-NGA02401
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-001i-0100090000-85f592fa05021a139cc6
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  157.4 0.65 0
  157.5 1.86 1
  157.6 4.08 4
  157.7 7.58 7
  157.8 12.31 12
  157.9 17.32 17
  158.0 20.98 20
  158.1 22.27 22
  158.2 21.43 21
  158.3 19.01 18
  158.4 14.94 14
  158.5 9.4 9
  158.6 3.88 3
  581.4 0.52 0
  581.5 1.99 1
  581.6 5.43 5
  581.7 11.61 11
  581.8 21.33 21
  581.9 35.32 35
  582.0 53.05 52
  582.1 71.76 71
  582.2 87.42 87
  582.3 97.16 97
  582.4 100.0 99
  582.5 94.48 94
  582.6 78.04 77
  582.7 51.6 51
  582.8 23.32 23
  582.9 3.95 3
//