ACCESSION: UF015654
RECORD_TITLE: T4; APCI-ITFT; MS2; CE: 55; R=60000; [M-H]-;  direct infusion
DATE: 2012.05.29
AUTHORS: Gallampois C, Krauss M, Schulze T, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: http://massbank.normandata.eu/MassBank/license.html
COPYRIGHT: Copyright (C) 2012
COMMENT: CONFIDENCE standard compound
COMMENT: WANA Internal ID 453
CH$NAME: T4
CH$NAME:  (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11I4NO4
CH$EXACT_MASS: 776.6867
CH$SMILES: c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
CH$LINK: CAS 51-48-9
CH$LINK: CHEBI 18332
CH$LINK: HMDB HMDB00248
CH$LINK: KEGG C01829
CH$LINK: PUBCHEM CID:5819
CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER 5614
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: APCI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 60000
AC$CHROMATOGRAPHY: COLUMN_NAME 
AC$CHROMATOGRAPHY: FLOW_GRADIENT 
AC$CHROMATOGRAPHY: FLOW_RATE 
AC$CHROMATOGRAPHY: RETENTION_TIME 0.6 min
AC$CHROMATOGRAPHY: SOLVENT A 
AC$CHROMATOGRAPHY: SOLVENT B 
MS$FOCUSED_ION: BASE_PEAK 126.90585
MS$FOCUSED_ION: PRECURSOR_M/Z 775.67942
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE RMassBank
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  437.7473 1942.4 430
  522.7384 1970.5 437
  523.728 1727.7 383
  523.7871 1170.1 259
  603.7769 4504.4 999
  604.7859 4103 909
  758.652 3536.2 784
