ACCESSION: MSBNK-RIKEN_NPDepo-NGA00588
RECORD_TITLE: Meranzin; 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$NAME: Meranzin
CH$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$SPLASH: splash10-01p9-0980000000-c27a144160f8002647e0
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  188.1 2.36 2
  188.2 4.04 4
  188.3 6.56 6
  188.4 9.44 9
  188.5 13.25 13
  188.6 20.85 20
  188.7 35.98 35
  188.8 59.28 59
  188.9 84.57 84
  189.0 99.94 99
  189.1 95.52 95
  189.2 72.12 72
  189.3 41.28 41
  189.4 16.08 16
  189.5 3.56 3
  242.5 3.62 3
  242.6 5.19 5
  242.7 8.78 8
  242.8 15.8 15
  242.9 24.6 24
  243.0 29.72 29
  243.1 26.61 26
  243.2 16.9 16
  243.3 7.03 7
  243.4 2.1 2
  260.3 0.95 0
  260.4 2.19 2
  260.5 6.13 6
  260.6 18.1 18
  260.7 33.12 33
  260.8 42.88 42
  260.9 46.57 46
  261.0 52.61 52
  261.1 62.87 62
  261.2 65.37 65
  261.3 50.36 50
  261.4 25.29 25
  261.5 5.74 5
//