ACCESSION: MSBNK-RIKEN_NPDepo-NGA02908
RECORD_TITLE: lomatin; 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$NAME: lomatin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₄H₁₄O₄
CH$EXACT_MASS: 246.2653
CH$SMILES: CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O
CH$IUPAC: InChI=1S/C14H14O4/c1-14(2)11(15)7-9-10(18-14)5-3-8-4-6-12(16)17-13(8)9/h3-6,11,15H,7H2,1-2H3
CH$LINK: CAS 5325-40-6
CH$LINK: CHEMSPIDER 522218
CH$LINK: INCHIKEY UJSHBYQGQRPVNO-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:600670

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$SPLASH: splash10-0002-0090000000-fe3ee078e7488ff1fdb1
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  246.3 0.77 0
  246.4 3.32 3
  246.5 8.96 8
  246.6 18.31 18
  246.7 31.74 31
  246.8 49.57 49
  246.9 70.27 70
  247.0 89.02 88
  247.1 100.0 99
  247.2 99.77 99
  247.3 87.27 87
  247.4 63.51 63
  247.5 34.26 34
  247.6 9.84 9
  247.7 0.0 0
//