ACCESSION: MSBNK-IPB_Halle-PB001402
RECORD_TITLE: 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:25 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$MASS_SPECTROMETRY: COLLISION_ENERGY 25 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-03di-0910000000-5e6f9e21dd30ec8c20f3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  41.038 32.200 2
  43.018 37.414 2
  55.062 28.825 1
  57.062 146.883 13
  59.044 31.278 2
  69.062 50.907 4
  71.092 57.032 4
  73.035 43.545 3
  74.023 93.818 8
  81.067 30.052 2
  91.056 83.411 7
  95.094 50.907 4
  105.081 41.705 3
  106.066 89.541 7
  109.109 54.611 4
  115.048 65.327 5
  116.050 36.801 2
  117.062 89.541 7
  119.103 27.295 1
  121.022 76.971 6
  121.054 43.545 3
  131.053 135.858 12
  132.082 424.111 41
  133.092 145.028 13
  134.060 2385.368 237
  135.072 83.411 7
  137.058 58.269 4
  139.053 37.718 2
  142.075 98.145 8
  143.079 56.414 4
  146.056 324.472 31
  147.060 65.327 5
  148.072 504.482 49
  158.059 857.290 84
  159.065 391.911 38
  160.073 2307.573 229
  161.083 68.676 5
  162.053 10000.000 999
  163.053 237.352 22
  175.085 633.694 62
  175.135 65.327 5
  176.074 99.382 8
  186.055 1017.001 100
  203.174 34.348 2
  204.066 3405.461 339
  205.075 152.087 14
//