MassBank Record: MSBNK-IPB_Halle-PB000414
ACCESSION: MSBNK-IPB_Halle-PB000414
RECORD_TITLE: Tyrosine; LC-ESI-QTOF; MS2; CE:40 eV; [M+H]+
DATE: 2016.01.19 (Created 2008.01.02, modified 2013.06.04)
AUTHORS: Boettcher C, Institute of Plant Biochemistry, Halle, Germany
LICENSE: CC BY-SA
COMMENT: IPB_RECORD: 252
COMMENT: CONFIDENCE confident structure
CH$NAME: Tyrosine
CH$NAME: 2-amino-3-(4-hydroxyphenyl)propanoic acid
CH$COMPOUND_CLASS: Natural Product; amino acid
CH$FORMULA: C9H11NO3
CH$EXACT_MASS: 181.07389
CH$SMILES: C1=CC(=CC=C1CC(C(=O)O)N)O
CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)
CH$LINK: INCHIKEY
OUYCCCASQSFEME-UHFFFAOYSA-N
CH$LINK: KEGG
C00082
CH$LINK: PUBCHEM
CID:1153
CH$LINK: COMPTOX
DTXSID50859040
AC$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$SPLASH: splash10-0006-9200000000-a6ce35121db3a9efce0a
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
43.019 35.425 2
51.025 44.123 3
55.020 29.036 1
65.039 538.335 52
67.055 115.922 10
77.039 2008.477 199
78.043 37.133 2
79.055 95.648 8
81.070 91.220 8
91.054 10000.000 999
92.057 177.916 16
93.062 77.429 6
94.044 108.521 9
95.050 3722.482 371
96.054 53.359 4
103.056 178.391 16
105.046 119.718 10
107.049 1315.030 130
108.070 63.987 5
109.066 165.391 15
117.060 92.042 8
118.066 196.989 18
119.052 1530.143 152
120.057 60.919 5
123.043 632.275 62
136.076 303.391 29
//