ACCESSION: MSBNK-RIKEN_NPDepo-NGA02830
RECORD_TITLE: cycloanthranilylproline; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-014i-0090000000-29c126ffec33d31facda
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  69.6 1.92 1
  69.7 3.09 3
  69.8 4.35 4
  69.9 5.54 5
  70.0 6.48 6
  70.1 7.0 6
  70.2 7.0 6
  70.3 6.29 6
  70.4 4.76 4
  70.5 2.69 2
  216.3 0.72 0
  216.4 3.0 2
  216.5 8.18 8
  216.6 17.64 17
  216.7 32.39 32
  216.8 52.02 51
  216.9 73.4 73
  217.0 90.96 90
  217.1 100.0 99
  217.2 99.47 99
  217.3 90.09 89
  217.4 71.65 71
  217.5 45.72 45
  217.6 19.53 19
  217.7 2.76 2
//