ACCESSION: MSBNK-RIKEN_NPDepo-NGA04591
RECORD_TITLE: Rosamicin; 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$NAME: Rosamicin
CH$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 NEGATIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOO]-

PK$SPLASH: splash10-000i-0109000000-7e3ea0166993c5070d90
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  124.6 1.54 1
  124.7 4.18 4
  124.8 7.45 7
  124.9 9.34 9
  125.0 8.69 8
  125.1 6.2 6
  125.2 3.41 3
  173.6 0.9 0
  173.7 4.3 4
  173.8 9.74 9
  173.9 13.79 13
  174.0 13.4 13
  174.1 9.55 9
  174.2 5.83 5
  174.3 3.93 3
  244.7 2.57 2
  244.8 4.36 4
  244.9 5.45 5
  245.0 6.37 6
  245.1 7.36 7
  245.2 7.44 7
  245.3 5.59 5
  245.4 2.73 2
  246.7 2.45 2
  246.8 5.78 5
  246.9 9.25 9
  247.0 10.18 10
  247.1 7.75 7
  247.2 3.97 3
  386.3 0.0 0
  386.4 0.99 0
  386.5 6.29 6
  386.6 24.45 24
  386.7 53.03 52
  386.8 82.59 82
  386.9 100.0 99
  387.0 99.96 99
  387.1 90.93 90
  387.2 85.32 85
  387.3 83.8 83
  387.4 74.96 74
  387.5 52.02 51
  387.6 23.47 23
  387.7 4.0 3
//