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
//