MassBank Record: MSBNK-Keio_Univ-KO001244
ACCESSION: MSBNK-Keio_Univ-KO001244
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 306
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-2900000000-3a76280be1a51177051d
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
57.300 103960.5 26
59.100 123762.5 31
59.900 24752.5 6
65.600 9901.0 2
71.900 118812.0 30
73.600 39604.0 10
74.600 113861.5 28
76.700 9901.0 2
78.800 346535.0 87
91.000 49505.0 12
92.400 108911.0 27
92.700 49505.0 12
97.000 198020.0 49
103.100 237624.0 59
107.100 69307.0 17
119.100 133663.5 33
126.700 4000004.0 999
130.900 24752.5 6
131.900 54455.5 14
147.000 287129.0 72
164.100 252475.5 63
//
system version 2.2.6-SNAPSHOT