ACCESSION: MSBNK-RIKEN_NPDepo-NGA02905
RECORD_TITLE: lomatin; 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$NAME: lomatin
CH$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$SPLASH: splash10-004i-0900000000-547033ed96e16092140a
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  130.7 2.77 2
  130.8 3.93 3
  130.9 5.14 5
  131.0 6.0 5
  131.1 6.15 6
  131.2 5.58 5
  131.3 4.48 4
  131.4 3.02 3
  146.4 0.89 0
  146.5 2.12 2
  146.6 4.03 4
  146.7 6.55 6
  146.8 9.43 9
  146.9 12.13 12
  147.0 13.93 13
  147.1 14.45 14
  147.2 13.66 13
  147.3 11.48 11
  147.4 7.93 7
  147.5 3.86 3
  158.5 2.32 2
  158.6 3.85 3
  158.7 5.92 5
  158.8 8.52 8
  158.9 11.15 11
  159.0 12.89 12
  159.1 13.23 13
  159.2 12.31 12
  159.3 10.29 10
  159.4 7.24 7
  159.5 3.73 3
  172.6 1.71 1
  172.7 2.89 2
  172.8 4.44 4
  172.9 5.99 5
  173.0 7.05 7
  173.1 7.4 7
  173.2 7.11 7
  173.3 6.14 6
  173.4 4.42 4
  173.5 2.31 2
  174.2 0.35 0
  174.3 1.74 1
  174.4 5.16 5
  174.5 11.99 11
  174.6 23.65 23
  174.7 40.65 40
  174.8 61.33 61
  174.9 81.36 81
  175.0 95.41 95
  175.1 100.0 99
  175.2 94.15 94
  175.3 77.9 77
  175.4 53.19 53
  175.5 26.39 26
  175.6 6.31 6
  175.7 0.0 0
  186.5 1.82 1
  186.6 3.55 3
  186.7 6.14 6
  186.8 9.11 9
  186.9 11.71 11
  187.0 13.36 13
  187.1 13.94 13
  187.2 13.38 13
  187.3 11.43 11
  187.4 8.01 8
  187.5 3.99 3
  228.8 2.72 2
  228.9 3.85 3
  229.0 4.96 4
  229.1 5.6 5
  229.2 5.56 5
  229.3 4.84 4
  229.4 3.52 3
//