ACCESSION: MSBNK-RIKEN_NPDepo-NGA00586
RECORD_TITLE: Meranzin; 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$NAME: Meranzin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₁₅H₁₆O₄
CH$EXACT_MASS: 260.2924
CH$SMILES: COc1ccc2ccc(=O)oc2c1CC1OC1(C)C
CH$IUPAC: InChI=1S/C15H16O4/c1-15(2)12(19-15)8-10-11(17-3)6-4-9-5-7-13(16)18-14(9)10/h4-7,12H,8H2,1-3H3
CH$LINK: CAS 489-53-2
CH$LINK: CHEMSPIDER 3045741 1411306
CH$LINK: INCHIKEY LSZONYLDFHGRDP-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:3819217

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$SPLASH: splash10-000i-0900000000-373893d50952f039a7fe
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  130.5 1.46 1
  130.6 5.25 5
  130.7 12.92 12
  130.8 21.03 21
  130.9 24.16 24
  131.0 20.17 20
  131.1 12.41 12
  131.2 5.85 5
  188.1 2.64 2
  188.2 5.03 5
  188.3 7.97 7
  188.4 9.23 9
  188.5 8.67 8
  188.6 13.48 13
  188.7 28.13 28
  188.8 51.58 51
  188.9 76.39 76
  189.0 94.34 94
  189.1 99.92 99
  189.2 89.67 89
  189.3 64.13 64
  189.4 32.08 32
  189.5 7.12 7
  189.6 0.0 0
//