ACCESSION: MSBNK-RIKEN_NPDepo-NGA02914
RECORD_TITLE: norbraylin; 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: 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$SPLASH: splash10-0002-0390000000-443c936bf867b196d791
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  174.3 0.48 0
  174.4 1.83 1
  174.5 4.68 4
  174.6 9.24 9
  174.7 15.21 15
  174.8 22.06 22
  174.9 28.91 28
  175.0 34.29 34
  175.1 36.68 36
  175.2 35.23 35
  175.3 29.69 29
  175.4 20.6 20
  175.5 10.28 10
  175.6 2.32 2
  244.2 0.4 0
  244.3 1.69 1
  244.4 5.22 5
  244.5 11.04 11
  244.6 19.33 19
  244.7 31.96 31
  244.8 50.76 50
  244.9 73.16 73
  245.0 91.72 91
  245.1 100.0 99
  245.2 96.6 96
  245.3 82.61 82
  245.4 59.39 59
  245.5 31.8 31
  245.6 8.97 8
  245.7 0.0 0
//