MassBank Record: MSBNK-IPB_Halle-PB000523
ACCESSION: MSBNK-IPB_Halle-PB000523
RECORD_TITLE: Methoxyindoleacetic acid; LC-ESI-QTOF; MS2; CE:60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-014i-7900000000-ceb8e6c122bb9a4d3fbb
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
45.032 62.115 5
51.022 91.239 8
63.021 80.414 7
64.029 90.982 8
65.038 144.849 13
66.045 43.042 3
75.020 220.882 21
76.028 43.816 3
77.037 2544.911 253
78.035 301.554 29
79.052 220.367 21
89.037 3525.606 351
90.044 5894.224 588
91.050 756.205 74
92.024 121.395 11
93.053 25.516 1
94.039 32.733 2
95.048 305.420 29
96.046 41.754 3
101.038 172.943 16
102.043 225.264 21
103.052 930.436 92
104.049 1383.025 137
105.048 180.675 17
115.049 57.733 4
116.048 1362.149 135
117.057 10000.000 999
118.053 1416.531 140
119.044 143.045 13
120.047 26.289 1
128.049 112.116 10
129.043 125.003 11
130.062 213.923 20
132.043 183.510 17
133.063 296.399 28
134.058 31.702 2
144.041 55.929 4
145.049 779.144 76
146.056 170.107 16
160.075 123.457 11
//