ACCESSION: MSBNK-RIKEN_NPDepo-NGA02906
RECORD_TITLE: lomatin; 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$NAME: lomatin
CH$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$SPLASH: splash10-004j-0890000000-9c79a27bdd6e48e87c71
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  158.6 2.16 2
  158.7 3.5 3
  158.8 5.24 5
  158.9 7.12 7
  159.0 8.6 8
  159.1 9.3 9
  159.2 9.02 9
  159.3 7.51 7
  159.4 4.84 4
  159.5 1.94 1
  174.2 0.39 0
  174.3 1.81 1
  174.4 5.53 5
  174.5 12.4 12
  174.6 23.33 23
  174.7 39.3 39
  174.8 59.76 59
  174.9 80.64 80
  175.0 95.57 95
  175.1 100.0 99
  175.2 93.01 92
  175.3 75.69 75
  175.4 50.88 50
  175.5 24.92 24
  175.6 5.84 5
  175.7 0.0 0
  186.4 1.23 1
  186.5 2.72 2
  186.6 4.72 4
  186.7 7.52 7
  186.8 11.53 11
  186.9 16.21 16
  187.0 19.82 19
  187.1 21.04 21
  187.2 19.99 19
  187.3 17.12 17
  187.4 12.44 12
  187.5 6.64 6
  187.6 1.74 1
  200.5 1.55 1
  200.6 3.0 2
  200.7 5.34 5
  200.8 8.35 8
  200.9 11.32 11
  201.0 13.32 13
  201.1 14.0 13
  201.2 13.59 13
  201.3 12.08 12
  201.4 9.09 9
  201.5 5.01 5
  201.6 1.39 1
  228.4 1.19 1
  228.5 2.83 2
  228.6 5.81 5
  228.7 10.66 10
  228.8 17.97 17
  228.9 27.01 26
  229.0 34.96 34
  229.1 38.77 38
  229.2 37.48 37
  229.3 31.76 31
  229.4 22.61 22
  229.5 12.02 12
  229.6 3.34 3
  246.3 1.24 1
  246.4 2.97 2
  246.5 6.52 6
  246.6 13.31 13
  246.7 24.54 24
  246.8 39.94 39
  246.9 56.99 56
  247.0 71.61 71
  247.1 80.16 80
  247.2 80.76 80
  247.3 72.37 72
  247.4 54.74 54
  247.5 31.38 31
  247.6 10.38 10
  247.7 0.02 0
//