ACCESSION: MSBNK-RIKEN_NPDepo-NGA02916
RECORD_TITLE: norbraylin; 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: 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$SPLASH: splash10-004i-0900000000-f5d741270e6688d27eaa
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  90.6 2.06 2
  90.7 3.16 3
  90.8 4.34 4
  90.9 5.31 5
  91.0 5.82 5
  91.1 5.86 5
  91.2 5.65 5
  91.3 5.15 5
  91.4 4.05 4
  91.5 2.41 2
  127.6 1.91 1
  127.7 3.25 3
  127.8 5.07 5
  127.9 6.75 6
  128.0 7.74 7
  128.1 8.03 8
  128.2 7.88 7
  128.3 7.18 7
  128.4 5.53 5
  128.5 3.14 3
  146.4 1.12 1
  146.5 3.06 3
  146.6 6.16 6
  146.7 10.02 10
  146.8 13.93 13
  146.9 17.24 17
  147.0 19.41 19
  147.1 19.99 19
  147.2 18.6 18
  147.3 15.03 15
  147.4 9.75 9
  147.5 4.35 4
  147.6 0.67 0
  170.7 2.59 2
  170.8 3.81 3
  170.9 5.22 5
  171.0 6.35 6
  171.1 6.8 6
  171.2 6.5 6
  171.3 5.57 5
  171.4 4.04 4
  171.5 2.17 2
  174.2 0.17 0
  174.3 1.58 1
  174.4 5.81 5
  174.5 13.8 13
  174.6 25.73 25
  174.7 41.53 41
  174.8 60.43 60
  174.9 79.39 79
  175.0 93.7 93
  175.1 100.0 99
  175.2 96.86 96
  175.3 82.67 82
  175.4 57.57 57
  175.5 28.36 28
  175.6 6.2 6
  175.7 0.0 0
  188.7 2.8 2
  188.8 4.02 4
  188.9 5.44 5
  189.0 6.59 6
  189.1 7.03 7
  189.2 6.54 6
  189.3 5.15 5
  189.4 3.15 3
  198.7 2.36 2
  198.8 3.59 3
  198.9 5.15 5
  199.0 6.39 6
  199.1 6.84 6
  199.2 6.51 6
  199.3 5.51 5
  199.4 3.85 3
  199.5 1.87 1
//