ACCESSION: MSBNK-RIKEN_NPDepo-NGA04592
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-000i-0009005000-146da9288d8cc7e2b781
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  173.6 1.16 1
  173.7 3.18 3
  173.8 6.67 6
  173.9 10.16 10
  174.0 11.17 11
  174.1 8.58 8
  174.2 4.19 4
  246.6 1.07 1
  246.7 2.79 2
  246.8 4.26 4
  246.9 4.19 4
  247.0 3.35 3
  247.1 4.48 4
  247.2 8.72 8
  247.3 12.94 12
  247.4 12.7 12
  247.5 7.66 7
  247.6 2.05 2
  386.3 0.78 0
  386.4 2.25 2
  386.5 4.99 4
  386.6 8.39 8
  386.7 12.94 12
  386.8 22.07 22
  386.9 39.75 39
  387.0 64.51 64
  387.1 87.8 87
  387.2 100.0 99
  387.3 96.2 96
  387.4 76.63 76
  387.5 46.65 46
  387.6 17.23 17
  387.7 0.38 0
  405.1 2.53 2
  405.2 5.07 5
  405.3 8.14 8
  405.4 9.26 9
  405.5 7.08 7
  405.6 3.23 3
  625.5 0.72 0
  625.6 2.75 2
  625.7 7.82 7
  625.8 17.25 17
  625.9 26.88 26
  626.0 33.79 33
  626.1 40.15 40
  626.2 49.25 49
  626.3 57.98 57
  626.4 58.3 58
  626.5 46.54 46
  626.6 27.72 27
  626.7 10.54 10
  626.8 0.8 0
//