ACCESSION: MSBNK-IPB_Halle-PB001404
RECORD_TITLE: 5-Hydroxytryptophan; 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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-3900000000-94c7412dbb7cb04c9f32
PK$NUM_PEAK: 115
PK$PEAK: m/z int. rel.int.
  38.013 24.124 1
  39.023 370.871 36
  41.042 389.007 37
  42.028 120.618 11
  43.018 784.194 77
  43.054 301.520 29
  44.042 48.247 3
  45.033 494.529 48
  51.019 265.350 25
  52.019 24.124 1
  53.043 193.009 18
  54.040 24.124 1
  55.017 518.744 50
  55.047 337.741 32
  55.063 235.208 22
  55.934 262.361 25
  56.043 48.247 3
  57.028 138.703 12
  57.067 162.817 15
  58.060 24.124 1
  59.036 48.247 3
  60.048 24.124 1
  61.022 48.247 3
  63.016 96.505 8
  64.014 24.124 1
  65.031 1613.475 160
  66.047 208.055 19
  67.050 880.446 87
  68.014 72.391 6
  69.069 159.828 14
  71.062 48.247 3
  71.944 108.561 9
  72.939 355.826 34
  74.020 193.009 18
  76.923 24.124 1
  77.038 9625.127 961
  78.041 1598.278 158
  79.051 5719.352 570
  80.051 732.523 72
  81.032 168.845 15
  82.055 60.284 5
  83.080 132.675 12
  87.041 84.448 7
  88.027 48.247 3
  89.038 2822.189 281
  90.047 868.288 85
  91.055 3678.825 366
  92.052 458.359 44
  93.073 485.461 47
  94.039 180.902 17
  95.054 1737.082 172
  96.046 72.391 6
  102.046 542.553 53
  103.056 8465.045 845
  104.055 1881.459 187
  105.051 3546.099 353
  106.066 4939.210 492
  107.049 8232.017 822
  108.052 232.168 22
  109.084 144.732 13
  110.059 72.391 6
  111.079 48.247 3
  113.035 385.968 37
  114.046 410.081 40
  114.944 48.247 3
  115.051 4260.892 425
  116.050 4463.020 445
  117.056 5329.281 531
  118.065 1920.973 191
  119.045 217.123 20
  119.073 223.151 21
  120.079 265.350 25
  121.040 162.817 15
  121.076 105.522 9
  127.049 205.066 19
  128.049 729.483 71
  129.063 488.500 47
  129.958 48.247 3
  130.064 8981.763 897
  130.806 120.618 11
  131.055 10000.000 999
  132.054 1731.003 172
  133.054 7223.911 721
  133.784 48.247 3
  134.062 6291.793 628
  134.167 96.505 8
  135.069 144.732 13
  140.053 1133.738 112
  141.049 741.641 73
  142.057 699.595 68
  143.066 391.996 38
  144.049 1564.843 155
  144.163 48.247 3
  145.050 621.074 61
  145.928 60.284 5
  146.057 7122.594 711
  147.053 277.406 26
  148.089 168.845 15
  150.088 48.247 3
  151.062 48.247 3
  152.060 96.505 8
  153.070 48.247 3
  155.062 193.009 18
  156.030 144.732 13
  157.045 385.968 37
  158.056 3540.020 353
  159.066 3540.020 353
  160.063 156.788 14
  161.058 48.247 3
  162.073 132.675 12
  175.041 24.124 1
  176.111 24.124 1
  178.090 96.505 8
  190.069 72.391 6
  191.073 24.124 1
//