MassBank Record: MSBNK-RIKEN_NPDepo-NGA03272
ACCESSION: MSBNK-RIKEN_NPDepo-NGA03272
RECORD_TITLE: angelicin; 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$NAME: angelicin
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C11H6O3
CH$EXACT_MASS: 186.1687
CH$SMILES: O=c1ccc2ccc3occc3c2o1
CH$IUPAC: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
CH$LINK: CAS
523-50-2
CH$LINK: CHEMSPIDER
10208
CH$LINK: INCHIKEY
XDROKJSWHURZGO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID00200321
CH$LINK: PUBCHEM
CID:10658
AC$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$SPLASH: splash10-001i-0900000000-5820f07ba115e8241cce
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
76.5 1.73 1
76.6 2.69 2
76.7 3.98 3
76.8 5.79 5
76.9 7.81 7
77.0 9.27 9
77.1 9.71 9
77.2 9.21 9
77.3 7.88 7
77.4 5.66 5
77.5 2.96 2
114.5 1.29 1
114.6 2.54 2
114.7 4.23 4
114.8 6.28 6
114.9 8.39 8
115.0 9.96 9
115.1 10.44 10
115.2 9.66 9
115.3 7.85 7
115.4 5.33 5
115.5 2.65 2
130.2 0.14 0
130.3 1.29 1
130.4 5.98 5
130.5 15.48 15
130.6 29.6 29
130.7 47.34 47
130.8 67.14 67
130.9 85.58 85
131.0 97.64 97
131.1 100.0 99
131.2 92.93 92
131.3 77.76 77
131.4 55.44 55
131.5 29.81 29
131.6 8.69 8
131.7 0.0 0
186.7 2.66 2
186.8 3.77 3
186.9 4.89 4
187.0 5.7 5
187.1 5.92 5
187.2 5.49 5
187.3 4.41 4
187.4 2.81 2
//
system version 2.2.4-SNAPSHOT