ACCESSION: MSBNK-RIKEN_NPDepo-NGA02915
RECORD_TITLE: norbraylin; 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: Plant, Coumarins

CH$NAME: norbraylin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₄H₁₂O₄
CH$EXACT_MASS: 244.2493
CH$SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2CC1=O
CH$IUPAC: InChI=1S/C14H12O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6H,7H2,1-2H3
CH$LINK: CAS 60796-64-7
CH$LINK: CHEMSPIDER 8281390
CH$LINK: INCHIKEY UKSKSIFYCHCZDG-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:759294

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$SPLASH: splash10-004i-0970000000-125ca8b20a14cd219609
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  174.2 0.53 0
  174.3 2.09 2
  174.4 5.88 5
  174.5 13.04 13
  174.6 24.4 24
  174.7 40.35 40
  174.8 60.12 60
  174.9 80.07 79
  175.0 94.56 94
  175.1 100.0 99
  175.2 96.1 96
  175.3 82.44 82
  175.4 58.62 58
  175.5 29.89 29
  175.6 6.98 6
  175.7 0.0 0
  188.6 1.82 1
  188.7 3.03 3
  188.8 4.61 4
  188.9 6.2 6
  189.0 7.31 7
  189.1 7.66 7
  189.2 7.2 7
  189.3 5.9 5
  189.4 3.89 3
  189.5 1.72 1
  202.6 2.19 2
  202.7 3.33 3
  202.8 4.46 4
  202.9 5.46 5
  203.0 6.2 6
  203.1 6.58 6
  203.2 6.38 6
  203.3 5.32 5
  203.4 3.45 3
  216.7 2.54 2
  216.8 3.71 3
  216.9 5.15 5
  217.0 6.57 6
  217.1 7.49 7
  217.2 7.61 7
  217.3 6.93 6
  217.4 5.49 5
  217.5 3.45 3
  226.5 1.34 1
  226.6 2.63 2
  226.7 4.44 4
  226.8 6.65 6
  226.9 8.81 8
  227.0 10.23 10
  227.1 10.53 10
  227.2 9.84 9
  227.3 8.41 8
  227.4 6.27 6
  227.5 3.59 3
  244.3 0.9 0
  244.4 3.21 3
  244.5 7.11 7
  244.6 12.88 12
  244.7 21.4 21
  244.8 32.87 32
  244.9 45.33 45
  245.0 55.45 55
  245.1 60.81 60
  245.2 60.31 60
  245.3 52.87 52
  245.4 38.34 38
  245.5 20.33 20
  245.6 5.53 5
  245.7 0.0 0
//