MassBank Record: MSBNK-RIKEN_NPDepo-NGA00585
ACCESSION: MSBNK-RIKEN_NPDepo-NGA00585
RECORD_TITLE: Meranzin; 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$NAME: Meranzin
CH$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: splash10-001r-0900000000-bb563f24e447202a4325
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
102.6 3.37 3
102.7 5.71 5
102.8 9.27 9
102.9 13.22 13
103.0 15.41 15
103.1 13.9 13
103.2 9.29 9
103.3 4.54 4
120.5 2.79 2
120.6 4.55 4
120.7 6.9 6
120.8 8.38 8
120.9 7.62 7
121.0 5.14 5
130.3 0.65 0
130.4 2.37 2
130.5 9.26 9
130.6 26.27 26
130.7 53.71 53
130.8 83.39 83
130.9 99.31 99
131.0 91.65 91
131.1 68.72 68
131.2 47.13 47
131.3 32.88 32
131.4 20.84 20
131.5 8.64 8
131.6 1.01 1
188.5 1.25 1
188.6 4.83 4
188.7 18.66 18
188.8 42.57 42
188.9 65.84 65
189.0 73.71 73
189.1 60.27 60
189.2 34.4 34
189.3 11.36 11
189.4 1.06 1
//
system version 2.2.8-SNAPSHOT