ACCESSION: MSBNK-RIKEN_NPDepo-NGA04589
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-05di-1910000000-4c9b517aa2909346c703
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  82.6 5.1 5
  82.7 6.21 6
  82.8 7.14 7
  82.9 8.81 8
  83.0 10.74 10
  83.1 10.84 10
  83.2 8.25 8
  83.3 4.84 4
  84.7 4.28 4
  84.8 7.88 7
  84.9 14.13 14
  85.0 21.07 21
  85.1 24.0 23
  85.2 19.84 19
  85.3 11.26 11
  85.4 4.24 4
  106.5 2.68 2
  106.6 4.05 4
  106.7 8.85 8
  106.8 19.62 19
  106.9 36.43 36
  107.0 50.58 50
  107.1 49.17 49
  107.2 30.93 30
  107.3 10.12 10
  107.4 0.04 0
  108.6 1.74 1
  108.7 3.37 3
  108.8 11.45 11
  108.9 26.68 26
  109.0 43.15 43
  109.1 50.91 50
  109.2 44.37 44
  109.3 27.79 27
  109.4 11.29 11
  109.5 2.28 2
  124.3 3.12 3
  124.4 6.18 6
  124.5 12.86 12
  124.6 24.36 24
  124.7 40.42 40
  124.8 60.55 60
  124.9 82.54 82
  125.0 96.79 96
  125.1 89.66 89
  125.2 59.88 59
  125.3 25.02 24
  125.4 4.0 3
  148.7 5.53 5
  148.8 6.92 6
  148.9 9.23 9
  149.0 11.25 11
  149.1 10.79 10
  149.2 7.61 7
  149.3 4.13 4
  198.8 2.67 2
  198.9 5.94 5
  199.0 14.04 14
  199.1 22.47 22
  199.2 23.68 23
  199.3 16.14 16
  199.4 6.56 6
  244.4 2.03 2
  244.5 3.96 3
  244.6 11.06 11
  244.7 22.6 22
  244.8 30.98 30
  244.9 28.26 28
  245.0 16.16 16
  245.1 4.71 4
  246.7 4.46 4
  246.8 6.92 6
  246.9 13.03 13
  247.0 19.17 19
  247.1 19.81 19
  247.2 14.09 14
  247.3 6.87 6
  386.3 4.26 4
  386.4 6.07 6
  386.5 10.78 10
  386.6 16.19 16
  386.7 18.08 18
  386.8 14.71 14
  386.9 8.67 8
//