MassBank Record: MSBNK-IPB_Halle-PB000514
ACCESSION: MSBNK-IPB_Halle-PB000514
RECORD_TITLE: Indoleacetic 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: 275
COMMENT: CONFIDENCE confident structure
CH$NAME: Indoleacetic acid
CH$NAME: 2-(1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C10H9NO2
CH$EXACT_MASS: 175.06333
CH$SMILES: C1=CC=C2C(=C1)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
CH$LINK: INCHIKEY
SEOVTRFCIGRIMH-UHFFFAOYSA-N
CH$LINK: KEGG
C00954
CH$LINK: PUBCHEM
CID:802
CH$LINK: COMPTOX
DTXSID5020738
AC$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$SPLASH: splash10-0ufr-8900000000-e75b551fddf1fe5a8a97
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
39.021 48.695 3
41.040 16.232 0
43.014 25.700 1
45.029 14.879 0
50.015 223.184 21
51.023 545.110 53
52.029 181.253 17
53.046 36.521 2
55.015 22.995 1
55.055 40.579 3
57.936 24.347 1
62.017 32.463 2
62.928 143.379 13
63.022 885.973 87
64.026 89.274 7
64.928 79.805 6
65.038 1017.178 100
66.044 246.179 23
67.055 35.168 2
75.022 93.332 8
76.028 1468.957 145
77.037 10000.000 999
78.045 1813.878 180
79.041 1479.778 146
80.044 27.053 1
80.978 20.289 1
88.026 106.858 9
89.038 4405.519 439
90.045 1747.599 173
91.052 722.305 71
92.060 22.995 1
93.032 22.995 1
94.042 73.042 6
95.049 1460.841 145
96.046 43.284 3
98.985 31.111 2
101.040 120.384 11
102.045 568.105 55
103.055 7290.680 728
104.049 6504.802 649
105.056 3244.961 323
106.060 102.800 9
114.035 114.974 10
115.041 302.989 29
116.048 635.736 62
117.058 2018.125 200
118.065 68.984 5
119.040 20.289 1
121.067 123.089 11
128.046 681.726 67
129.050 150.142 14
130.063 5188.692 517
131.068 86.568 7
132.043 359.800 34
133.050 651.968 64
134.055 51.400 4
143.031 14.879 0
144.052 16.232 0
146.060 60.868 5
//