MassBank Record: MSBNK-Keio_Univ-KO003230
ACCESSION: MSBNK-Keio_Univ-KO003230
RECORD_TITLE: 3-Iodotyrosine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID I050
CH$NAME: 3-Iodotyrosine
CH$NAME: 3-Iodo-L-tyrosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H10INO3
CH$EXACT_MASS: 306.97054
CH$SMILES: OC(=O)[C@@H](N)Cc(c1)cc(I)c(O)c1
CH$IUPAC: InChI=1S/C9H10INO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1
CH$LINK: CAS
70-78-0
CH$LINK: CHEBI
27847
CH$LINK: CHEMPDB IYR
CH$LINK: KEGG
C02515
CH$LINK: NIKKAJI
J4.880A
CH$LINK: PUBCHEM
SID:5525
CH$LINK: INCHIKEY
UQTZMGFTRHFAAM-ZETCQYMHSA-N
CH$LINK: COMPTOX
DTXSID1075353
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1920000000-8e40ba504d905aa7a528
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
39.300 19802.0 12
56.900 24752.5 15
63.200 39604.0 23
69.200 54455.5 32
72.900 74257.5 44
80.900 24752.5 15
91.700 19802.0 12
94.000 480198.5 283
105.900 34653.5 20
106.900 108911.0 64
108.000 143564.5 85
117.000 14851.5 9
118.100 475248.0 280
120.300 168317.0 99
122.300 24752.5 15
134.300 356436.0 210
135.000 1693071.0 999
135.800 44554.5 26
143.100 39604.0 23
146.100 79208.0 47
149.700 19802.0 12
163.200 64356.5 38
164.400 188119.0 111
174.100 19802.0 12
245.000 103960.5 61
249.400 376238.0 222
262.100 306931.0 181
273.100 29703.0 18
//
system version 2.2.6-SNAPSHOT