MassBank Record: PB001404



 5-Hydroxytryptophan; LC-ESI-QTOF; MS2; CE:55 eV; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //