MassBank Record: MSBNK-IPB_Halle-PB001383
ACCESSION: MSBNK-IPB_Halle-PB001383
RECORD_TITLE: 5-Hydroxyindole-3-acetic acid; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.23, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 561
COMMENT: CONFIDENCE confident structure
CH$NAME: 5-Hydroxyindole-3-acetic acid
CH$NAME: 2-(5-hydroxy-1H-indol-3-yl)acetic acid
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C10H9NO3
CH$EXACT_MASS: 191.05824
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(=O)O
CH$IUPAC: InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)
CH$LINK: INCHIKEY
DUUGKQCEGZLZNO-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:1826
CH$LINK: COMPTOX
DTXSID50861582
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00kb-2900000000-cfd13de59166ffab39ff
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
39.022 48.728 3
41.033 43.659 3
53.031 34.189 2
58.074 30.413 2
65.034 375.469 36
67.057 47.705 3
75.022 52.816 4
77.041 135.294 12
78.045 81.227 7
79.046 38.715 2
80.013 30.413 2
81.072 44.139 3
82.080 28.869 1
89.040 37.276 2
91.054 4568.210 455
92.068 97.142 8
95.045 38.527 2
101.042 117.334 10
102.030 34.773 2
103.052 177.013 16
104.047 67.126 5
105.055 61.619 5
106.063 22.111 1
116.053 329.579 31
117.059 2020.859 201
118.067 3585.732 357
119.052 2540.676 253
120.050 181.936 17
128.050 948.686 93
129.054 161.848 15
130.048 82.478 7
133.051 225.073 21
134.072 40.029 3
144.022 57.760 4
144.045 102.795 9
145.045 65.290 5
145.941 47.810 3
146.060 10000.000 999
147.064 239.257 22
148.032 59.011 4
168.933 27.326 1
//