MassBank Record: MSBNK-IPB_Halle-PB000522
ACCESSION: MSBNK-IPB_Halle-PB000522
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:50 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 277
COMMENT: CONFIDENCE confident structure
CH$NAME: Methoxyindoleacetic acid
CH$NAME: 2-(5-methoxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C11H11NO3
CH$EXACT_MASS: 205.07389
CH$SMILES: COC1=CC2=C(C=C1)NC=C2CC(=O)O
CH$IUPAC: InChI=1S/C11H11NO3/c1-15-8-2-3-10-9(5-8)7(6-12-10)4-11(13)14/h2-3,5-6,12H,4H2,1H3,(H,13,14)
CH$LINK: INCHIKEY
COCNDHOPIHDTHK-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:18986
CH$LINK: COMPTOX
DTXSID70188268
AC$INSTRUMENT: API QSTAR Pulsar i
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-1900000000-b5ca37dc8dd19df79bca
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
45.032 51.465 4
65.038 39.428 2
75.022 54.606 4
77.037 1045.708 103
78.037 53.908 4
79.052 241.800 23
89.035 466.853 45
90.044 1991.277 198
91.051 284.717 27
95.048 139.044 12
101.038 116.364 10
102.046 102.931 9
103.054 1502.966 149
104.050 759.072 74
105.063 194.696 18
115.052 58.618 4
116.048 376.657 36
117.057 10000.000 999
118.050 1380.844 137
119.043 100.314 9
128.047 185.101 17
129.045 125.436 11
130.062 346.301 33
132.041 302.687 29
133.061 1016.225 100
134.061 60.363 5
144.039 55.129 4
145.049 2742.498 273
146.058 351.186 34
160.075 697.837 68
//