ACCESSION: MSBNK-RIKEN_NPDepo-NGA01622
RECORD_TITLE: Resistomycin; LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Organic chemicals, Polycyclic compounds, Pyrenes

CH$NAME: Resistomycin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₂H₁₆O₆
CH$EXACT_MASS: 376.3692
CH$SMILES: Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
CH$IUPAC: InChI=1S/C22H16O6/c1-7-4-9(23)15-18-13(7)10(24)5-8-14(18)19-16(20(15)27)11(25)6-12(26)17(19)21(28)22(8,2)3/h4-6,23-26H,1-3H3
CH$LINK: CAS 20004-62-0
CH$LINK: CHEMSPIDER 4445287
CH$LINK: INCHIKEY ABLACSIRCKEUOB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046101

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$SPLASH: splash10-004i-0009000000-77c7b50b1a5941b0d59b
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  361.7 2.91 2
  361.8 4.33 4
  361.9 5.84 5
  362.0 6.66 6
  362.1 6.29 6
  362.2 4.97 4
  362.3 3.33 3
  376.2 0.75 0
  376.3 2.35 2
  376.4 6.75 6
  376.5 13.04 13
  376.6 20.19 20
  376.7 29.64 29
  376.8 44.72 44
  376.9 65.33 65
  377.0 85.2 85
  377.1 97.29 97
  377.2 99.99 99
  377.3 93.79 93
  377.4 76.25 76
  377.5 47.44 47
  377.6 17.28 17
  377.7 0.07 0
//