MassBank Record: MSBNK-RIKEN_NPDepo-NGA00588
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
//