ACCESSION: MSBNK-RIKEN_NPDepo-NGA01621
RECORD_TITLE: Resistomycin; 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, 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$SPLASH: splash10-03fr-0009000000-fa0ba0db87961bec68c4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  360.9 1.36 1
  361.0 3.38 3
  361.1 5.93 5
  361.2 7.96 7
  361.3 8.46 8
  361.4 8.23 8
  361.5 10.54 10
  361.6 18.8 18
  361.7 33.49 33
  361.8 52.17 52
  361.9 71.38 71
  362.0 88.06 87
  362.1 99.17 99
  362.2 99.98 99
  362.3 85.3 85
  362.4 56.11 56
  362.5 23.68 23
  362.6 1.96 1
  376.3 0.74 0
  376.4 3.04 3
  376.5 8.47 8
  376.6 16.24 16
  376.7 25.81 25
  376.8 38.29 38
  376.9 54.57 54
  377.0 72.09 72
  377.1 85.27 85
  377.2 89.09 89
  377.3 81.0 80
  377.4 61.41 61
  377.5 35.26 35
  377.6 11.84 11
  377.7 0.23 0
//