ACCESSION: MSBNK-RIKEN_NPDepo-NGA02404
RECORD_TITLE: Rosamicin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [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$SPLASH: splash10-0a4i-0900000000-063629b64d2a6ea274f3
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  97.6 1.85 1
  97.7 3.04 3
  97.8 4.5 4
  97.9 5.94 5
  98.0 6.92 6
  98.1 7.17 7
  98.2 6.75 6
  98.3 5.78 5
  98.4 4.29 4
  98.5 2.47 2
  115.4 1.16 1
  115.5 2.62 2
  115.6 4.89 4
  115.7 8.05 8
  115.8 11.9 11
  115.9 15.67 15
  116.0 18.3 18
  116.1 19.13 19
  116.2 18.1 18
  116.3 15.41 15
  116.4 11.3 11
  116.5 6.45 6
  116.6 2.24 2
  157.3 0.82 0
  157.4 3.05 3
  157.5 8.03 8
  157.6 16.54 16
  157.7 29.48 29
  157.8 47.49 47
  157.9 68.7 68
  158.0 87.68 87
  158.1 98.78 98
  158.2 100.0 99
  158.3 91.98 91
  158.4 74.8 74
  158.5 49.7 49
  158.6 23.13 23
  158.7 4.43 4
//