ACCESSION: MSBNK-RIKEN_NPDepo-NGA02832
RECORD_TITLE: cycloanthranilylproline; 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: 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$SPLASH: splash10-00di-9320000000-d49d3a87a167f07d4ff5
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  69.2 0.76 0
  69.3 1.72 1
  69.4 4.87 4
  69.5 11.13 11
  69.6 21.31 21
  69.7 36.43 36
  69.8 56.17 56
  69.9 76.7 76
  70.0 92.39 92
  70.1 100.0 99
  70.2 98.93 98
  70.3 87.84 87
  70.4 65.5 65
  70.5 36.5 36
  70.6 11.46 11
  70.7 0.04 0
  76.6 2.14 2
  76.7 3.4 3
  76.8 4.92 4
  76.9 6.5 6
  77.0 7.75 7
  77.1 8.24 8
  77.2 7.75 7
  77.3 6.33 6
  77.4 4.28 4
  77.5 2.13 2
  91.5 1.9 1
  91.6 3.56 3
  91.7 5.97 5
  91.8 8.66 8
  91.9 10.88 10
  92.0 12.13 12
  92.1 12.33 12
  92.2 11.54 11
  92.3 9.68 9
  92.4 6.8 6
  92.5 3.53 3
  119.4 1.39 1
  119.5 2.74 2
  119.6 4.73 4
  119.7 7.64 7
  119.8 11.43 11
  119.9 15.26 15
  120.0 17.81 17
  120.1 18.23 18
  120.2 16.58 16
  120.3 13.29 13
  120.4 8.87 8
  120.5 4.27 4
  120.6 0.91 0
  145.7 2.48 2
  145.8 3.7 3
  145.9 5.15 5
  146.0 6.51 6
  146.1 7.33 7
  146.2 7.16 7
  146.3 5.97 5
  146.4 4.13 4
  147.4 2.42 2
  147.5 3.57 3
  147.6 5.39 5
  147.7 7.98 7
  147.8 11.29 11
  147.9 14.78 14
  148.0 17.48 17
  148.1 18.62 18
  148.2 17.84 17
  148.3 14.91 14
  148.4 10.0 9
  148.5 4.54 4
  148.6 0.63 0
  216.4 1.37 1
  216.5 3.04 3
  216.6 5.31 5
  216.7 8.36 8
  216.8 12.45 12
  216.9 17.31 17
  217.0 21.92 21
  217.1 24.97 24
  217.2 25.88 25
  217.3 24.64 24
  217.4 20.9 20
  217.5 14.43 14
  217.6 6.81 6
  217.7 1.13 1
//