ACCESSION: MSBNK-RIKEN_NPDepo-CB000243
RECORD_TITLE: lomatin; LC-ESI-QQQ; MS; [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$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0190000000-49939c268dcb4fc02c4f
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
  100.4000 236202.0313 21
  100.5000 376212.0313 34
  100.6000 278723.5938 25
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  100.8000 290131.7500 26
  174.3000 233090.7031 21
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  174.5000 1282388.0000 120
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  174.7000 1447029.3750 135
  174.8000 1745198.6250 164
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  175.2000 1122154.1250 105
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  175.4000 578189.3750 53
  175.5000 242165.4531 21
  186.5000 268352.5000 24
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  186.8000 384508.9375 35
  186.9000 258240.6719 23
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  187.1000 318393.0938 29
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  493.4000 329282.7500 30
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  493.6000 318133.8438 29
  493.8000 275871.5313 25
  494.0000 296873.0938 27
//