MassBank Record: PB001420



 Serotonin; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //