ACCESSION: MSBNK-RIKEN_NPDepo-NGA02831
RECORD_TITLE: cycloanthranilylproline; 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: Organic chemicals, Polycyclic compounds, Anthracenes

CH$NAME: cycloanthranilylproline
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₁₂H₁₂N₂O₂
CH$EXACT_MASS: 216.2416
CH$SMILES: O=C1c2ccccc2N=C(O)[C@@H]2CCCN12
CH$IUPAC: InChI=1S/C12H12N2O2/c15-11-10-6-3-7-14(10)12(16)8-4-1-2-5-9(8)13-11/h1-2,4-5,10H,3,6-7H2,(H,13,15)/t10-/m0/s1
CH$LINK: INCHIKEY MXBNEEHQIDLPLQ-JTQLQIEISA-N
CH$LINK: PUBCHEM CID:677114

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$SPLASH: splash10-014i-2090000000-0cbfbd9ed45afc9a1731
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  69.4 1.39 1
  69.5 3.21 3
  69.6 6.02 6
  69.7 10.13 10
  69.8 15.7 15
  69.9 21.89 21
  70.0 26.85 26
  70.1 29.03 29
  70.2 28.01 27
  70.3 23.94 23
  70.4 17.21 17
  70.5 9.31 9
  70.6 2.82 2
  147.7 2.85 2
  147.8 3.95 3
  147.9 5.1 5
  148.0 6.08 6
  148.1 6.57 6
  148.2 6.29 6
  148.3 5.15 5
  148.4 3.35 3
  216.2 0.15 0
  216.3 1.1 1
  216.4 4.16 4
  216.5 9.95 9
  216.6 18.75 18
  216.7 31.02 30
  216.8 47.58 47
  216.9 67.61 67
  217.0 86.4 86
  217.1 97.99 97
  217.2 100.0 99
  217.3 93.13 93
  217.4 76.88 76
  217.5 51.38 51
  217.6 23.27 23
  217.7 3.19 3
//