ACCESSION: MSBNK-RIKEN_NPDepo-NGA02913
RECORD_TITLE: norbraylin; LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [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$SPLASH: splash10-0002-0090000000-07ce818d9dcba0c8146b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  174.6 2.16 2
  174.7 3.5 3
  174.8 5.14 5
  174.9 6.7 6
  175.0 7.65 7
  175.1 7.81 7
  175.2 7.3 7
  175.3 6.21 6
  175.4 4.44 4
  175.5 2.3 2
  244.3 1.02 1
  244.4 3.29 3
  244.5 8.8 8
  244.6 18.84 18
  244.7 34.03 33
  244.8 53.73 53
  244.9 74.82 74
  245.0 91.79 91
  245.1 100.0 99
  245.2 97.99 97
  245.3 85.6 85
  245.4 63.13 63
  245.5 35.05 35
  245.6 10.87 10
  245.7 0.07 0
//