ACCESSION: MSBNK-IPB_Halle-PB001403
RECORD_TITLE: 5-Hydroxytryptophan; 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: 581
COMMENT: CONFIDENCE confident structure

CH$NAME: 5-Hydroxytryptophan
CH$NAME: 2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; Amino acid
CH$FORMULA: C₁₁H₁₂N₂O₃
CH$EXACT_MASS: 220.08479
CH$SMILES: C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
CH$IUPAC: InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
CH$LINK: INCHIKEY LDCYZAJDBXYCGN-UHFFFAOYSA-N
CH$LINK: KEGG C00643
CH$LINK: PUBCHEM CID:144

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$SPLASH: splash10-001i-0900000000-b656dc85b8aff47fea96
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  41.038 183.765 17
  43.020 151.793 14
  43.049 77.072 6
  55.052 136.355 12
  57.072 112.052 10
  59.042 49.801 3
  65.031 46.833 3
  67.045 126.892 11
  69.068 119.721 10
  71.055 33.197 2
  73.037 87.749 7
  74.022 253.785 24
  77.038 88.934 7
  79.054 265.637 25
  81.091 43.277 3
  83.091 26.683 1
  89.039 75.886 6
  91.047 131.574 12
  92.058 55.727 4
  93.056 59.283 4
  95.095 34.980 2
  103.054 849.004 83
  104.052 118.526 10
  105.049 64.622 5
  105.067 369.920 35
  106.064 2080.677 207
  107.048 1105.578 109
  108.046 78.257 6
  109.114 28.456 1
  114.044 33.197 2
  115.053 1153.387 114
  116.049 784.960 77
  117.055 846.016 83
  118.066 170.119 16
  119.088 57.510 4
  120.077 173.108 16
  121.005 43.874 3
  121.021 107.271 9
  121.063 97.231 8
  123.071 55.727 4
  128.063 64.622 5
  129.063 33.197 2
  130.066 1289.841 127
  131.054 2466.135 245
  132.078 578.685 56
  133.054 1450.199 144
  133.944 66.404 5
  134.062 10000.000 999
  135.065 270.319 26
  140.044 147.012 13
  141.057 97.231 8
  142.060 226.494 21
  143.066 227.689 21
  144.052 339.741 32
  145.060 104.382 9
  146.055 1603.586 159
  147.060 125.697 11
  148.070 736.355 72
  157.038 47.430 3
  158.057 1792.829 178
  159.066 3219.124 320
  160.076 837.151 82
  161.083 88.337 7
  162.055 1255.976 124
  175.081 99.602 8
  186.053 215.837 20
//