MassBank Record: MSBNK-IPB_Halle-PB000513
ACCESSION: MSBNK-IPB_Halle-PB000513
RECORD_TITLE: Indoleacetic acid; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0fsi-2900000000-be6e948ec5c1c4c29ce3
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
39.022 16.441 0
41.038 12.330 0
43.015 18.496 0
45.032 18.496 0
51.018 18.496 0
52.015 26.716 1
53.040 16.441 0
55.018 34.936 2
55.056 88.368 7
59.048 18.496 0
62.930 166.461 15
63.020 154.131 14
64.030 14.386 0
64.928 125.360 11
65.038 844.636 83
66.046 139.745 12
67.053 55.487 4
71.049 34.936 2
76.029 1013.152 100
77.037 1999.589 198
78.044 639.129 62
79.040 922.729 91
80.054 22.606 1
81.076 20.551 1
89.038 4720.510 471
90.042 834.361 82
91.053 1037.813 102
92.052 76.038 6
93.030 90.423 8
94.039 34.936 2
95.049 297.986 28
97.056 10.275 0
98.987 69.873 5
101.037 18.496 0
102.045 145.910 13
103.055 5051.377 504
104.046 5316.482 530
105.057 6557.748 654
106.058 166.461 15
111.048 18.496 0
114.037 20.551 1
115.042 396.630 38
116.049 3594.328 358
117.057 4420.469 441
118.066 191.122 18
119.068 18.496 0
120.081 41.102 3
121.065 637.074 62
128.046 353.473 34
129.048 39.046 2
130.063 10000.000 999
131.068 184.957 17
132.041 1165.228 115
133.051 4845.869 483
134.059 295.931 28
143.030 78.093 6
144.047 271.270 26
146.059 92.478 8
146.087 16.441 0
147.068 135.635 12
148.074 113.029 10
149.014 16.441 0
158.059 24.661 1
161.050 67.818 5
//