ACCESSION: MSBNK-RIKEN_NPDepo-NGA04590
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-000i-0319000000-4e31095a4fe78dc68412
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
  84.8 1.63 1
  84.9 3.15 3
  85.0 5.47 5
  85.1 7.43 7
  85.2 7.56 7
  85.3 5.56 5
  85.4 2.82 2
  124.4 1.83 1
  124.5 3.62 3
  124.6 6.17 6
  124.7 7.93 7
  124.8 8.58 8
  124.9 10.44 10
  125.0 15.18 15
  125.1 19.63 19
  125.2 18.51 18
  125.3 11.52 11
  125.4 4.01 4
  128.7 1.86 1
  128.8 3.95 3
  128.9 6.31 6
  129.0 7.04 7
  129.1 5.37 5
  129.2 2.75 2
  154.5 2.44 2
  154.6 4.26 4
  154.7 5.91 5
  154.8 5.98 5
  154.9 4.32 4
  173.8 2.28 2
  173.9 4.74 4
  174.0 8.12 8
  174.1 10.61 10
  174.2 10.51 10
  174.3 7.85 7
  174.4 4.37 4
  174.9 2.34 2
  175.0 4.3 4
  175.1 6.18 6
  175.2 6.46 6
  175.3 4.75 4
  228.6 1.42 1
  228.7 2.88 2
  228.8 5.61 5
  228.9 8.34 8
  229.0 9.06 9
  229.1 7.13 7
  229.2 4.06 4
  244.3 1.85 1
  244.4 3.45 3
  244.5 5.27 5
  244.6 5.9 5
  244.7 5.2 5
  244.8 5.22 5
  244.9 7.65 7
  245.0 10.85 10
  245.1 11.4 11
  245.2 8.35 8
  245.3 4.17 4
  298.8 1.3 1
  298.9 2.74 2
  299.0 5.87 5
  299.1 8.88 8
  299.2 8.94 8
  299.3 5.73 5
  299.4 2.1 2
  386.3 1.73 1
  386.4 3.37 3
  386.5 13.06 13
  386.6 35.58 35
  386.7 61.93 61
  386.8 75.41 75
  386.9 67.29 67
  387.1 44.89 44
  387.2 66.28 66
  387.3 95.49 95
  387.4 99.95 99
  387.5 68.73 68
  387.6 25.14 25
  387.7 0.58 0
//