MassBank Record: MSBNK-IPB_Halle-PB001420
ACCESSION: MSBNK-IPB_Halle-PB001420
RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.05.25, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 741
COMMENT: CONFIDENCE confident structure
CH$NAME: Serotonin
CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol
CH$COMPOUND_CLASS: Natural Product; Indole
CH$FORMULA: C10H12N2O
CH$EXACT_MASS: 176.09496
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CCN
CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
CH$LINK: INCHIKEY
QZAYGJVTTNCVMB-UHFFFAOYSA-N
CH$LINK: KEGG
C00780
CH$LINK: PUBCHEM
CID:5202
CH$LINK: COMPTOX
DTXSID8075330
AC$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 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-00p0-9400000000-7e4063d2b516ae59df84
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
39.021 491.660 48
41.031 226.397 21
42.034 83.403 7
43.016 170.767 16
50.015 135.029 12
51.023 2243.953 223
51.938 267.098 25
52.029 468.724 45
52.951 85.405 7
53.038 460.801 45
54.034 176.731 16
55.017 486.656 47
55.934 536.280 52
56.941 794.412 78
59.929 123.103 11
62.014 204.545 19
63.022 2746.455 273
64.026 403.128 39
65.038 5266.889 525
66.045 790.242 78
67.042 921.601 91
67.934 1026.689 101
68.941 375.313 36
70.950 70.475 6
72.936 875.730 86
74.013 71.476 6
75.022 532.110 52
76.031 210.509 20
77.036 10000.000 999
78.044 3401.585 339
79.049 2254.796 224
80.048 279.983 26
81.032 127.106 11
87.021 160.842 15
88.027 307.798 29
89.038 8269.392 825
90.045 2738.532 272
91.053 788.157 77
92.050 174.729 16
93.054 172.769 16
94.042 493.328 48
95.049 2273.561 226
96.041 100.292 9
101.035 53.628 4
102.046 454.545 44
103.055 2827.773 281
104.051 3497.081 348
105.048 2297.748 228
106.045 297.873 28
107.048 248.207 23
113.037 391.201 38
114.046 537.114 52
115.055 5133.444 512
116.052 802.335 79
117.058 1530.859 152
118.047 186.656 17
128.049 281.985 27
129.054 128.065 11
130.066 3090.075 308
131.056 1306.505 129
132.050 456.631 44
133.056 657.214 64
140.048 610.509 60
141.060 520.434 51
142.066 432.861 42
143.068 109.216 9
144.048 135.029 12
158.060 291.910 28
159.070 150.917 14
//
system version 2.2.6-SNAPSHOT