MassBank Record: KO000957

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TRH; LC-ESI-QQ; MS2; CE:50 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000957
RECORD_TITLE: TRH; LC-ESI-QQ; MS2; CE:50 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 G117

CH$NAME: TRH
CH$NAME: Protirelin
CH$NAME: Thyrotropin releasing hormone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H22N6O4
CH$EXACT_MASS: 362.1702500000000100044417195022106170654296875
CH$SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N
CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25)/t10-,11-,12-/m0/s1
CH$LINK: CAS 24305-27-9
CH$LINK: COMPTOX DTXSID0023533
CH$LINK: INCHIKEY XNSAINXGIQZQOO-SRVKXCTJSA-N
CH$LINK: KEGG C03958
CH$LINK: NIKKAJI J3.473H
CH$LINK: PUBCHEM SID:6679

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 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 361
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9200000000-7b035c9e931bc5a9000f
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  42.300 34653.5 27
  45.100 1301981.5 999
  58.700 39604.0 30
  67.200 24752.5 19
  70.200 34653.5 27
  85.200 99010.0 76
  97.200 59406.0 46
  111.100 128713.0 99
  112.800 143564.5 110
  117.900 14851.5 11
  133.300 34653.5 27
  166.900 39604.0 30
//