MassBank Record: MSBNK-IPB_Halle-PB004701
ACCESSION: MSBNK-IPB_Halle-PB004701
RECORD_TITLE: Coumarin; LC-ESI-QQ; MS2; CE:23 eV; [M+H]+
DATE: 2016.01.19 (Created 2009.05.11, modified 2013.06.04)
AUTHORS: Schmidt J, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 3881
COMMENT: CONFIDENCE confident structure
CH$NAME: Coumarin
CH$NAME: chromen-2-one
CH$COMPOUND_CLASS: Natural Product; Coumarins
CH$FORMULA: C9H6O2
CH$EXACT_MASS: 146.03678
CH$SMILES: C1=CC=C2C(=C1)C=CC(=O)O2
CH$IUPAC: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
CH$LINK: INCHIKEY
ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:323
CH$LINK: COMPTOX
DTXSID7020348
AC$INSTRUMENT: TSQ QUANTUM AM
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 23 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0f6x-9500000000-da852779b618f093b767
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
41.000 28.317 1
42.000 105.106 9
43.000 16.118 0
44.000 20.610 1
45.000 86.296 7
51.000 21.613 1
55.000 31.778 2
56.000 37.458 2
57.000 97.517 8
60.000 228.276 21
61.000 12.728 0
63.000 39.228 2
65.000 1261.248 125
69.000 71.009 6
70.000 64.404 5
73.000 48.850 3
75.000 18.470 0
77.000 2611.513 260
79.000 21.151 1
83.000 76.866 6
84.000 175.146 16
85.000 21.139 1
87.000 17.784 0
88.000 14.713 0
91.000 10000.000 999
92.000 36.259 2
93.000 13.571 0
98.000 12.192 0
101.000 14.281 0
102.000 272.939 26
103.000 5428.623 541
105.000 69.048 5
106.000 283.292 27
109.000 24.686 1
110.000 31.052 2
111.000 171.175 16
115.000 18.958 0
117.000 15.028 0
119.000 84.746 7
124.000 21.432 1
128.000 20.127 1
129.000 26.687 1
130.000 16.093 0
132.000 21.096 1
144.000 11.308 0
147.000 1940.803 193
//