MassBank Record: MSBNK-IPB_Halle-PB001419
ACCESSION: MSBNK-IPB_Halle-PB001419
RECORD_TITLE: Serotonin; LC-ESI-QTOF; MS2; CE:40 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 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0159-4900000000-a8fc7dff385a4f51b88a
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
39.020 90.120 8
43.015 118.211 10
51.941 143.942 13
53.041 86.606 7
54.034 147.456 13
55.018 354.633 34
55.935 121.701 11
56.942 682.231 67
63.021 158.565 14
65.037 2059.720 204
66.043 218.850 20
67.040 1350.455 134
67.934 678.791 66
68.940 136.913 12
70.956 98.304 8
72.935 564.021 55
77.037 3366.921 335
78.044 644.139 63
79.052 2619.808 260
80.047 290.735 28
89.038 1771.934 176
90.045 1071.516 106
91.055 1113.050 110
92.053 112.337 10
93.056 142.787 13
94.042 659.376 64
95.050 891.865 88
96.939 279.676 26
102.046 127.550 11
103.055 1762.350 175
104.051 1263.947 125
105.067 3185.058 317
106.053 413.124 40
107.049 483.411 47
113.037 62.030 5
114.046 232.293 22
115.054 10000.000 999
116.052 1372.082 136
117.058 5615.630 560
118.054 170.853 16
128.051 215.335 20
130.066 3607.766 359
131.066 2727.943 271
132.076 1143.278 113
133.055 2890.145 288
134.065 142.197 13
140.051 593.266 58
141.057 913.984 90
142.066 991.890 98
143.071 1579.258 156
144.052 387.319 37
145.052 310.150 30
158.062 761.858 75
159.069 2290.243 228
160.077 281.396 27
//