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MassBank Record: MSBNK-IPB_Halle-PB001419

Serotonin; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

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
//

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