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MassBank Record: MSBNK-Keio_Univ-KO008963

TRH; LC-ESI-IT; MS2; m/z: 363; [M+H]+

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

ACCESSION: MSBNK-Keio_Univ-KO008963
RECORD_TITLE: TRH; LC-ESI-IT; MS2; m/z: 363; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID G117

CH$NAME: TRH
CH$NAME: Protirelin
CH$NAME: Thyroliberin
CH$NAME: Thyrotropin releasing hormone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H22N6O4
CH$EXACT_MASS: 362.17025
CH$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$LINK: CHEBI 35940
CH$LINK: KEGG C03958
CH$LINK: PUBCHEM 6679
CH$LINK: INCHIKEY XNSAINXGIQZQOO-SRVKXCTJSA-N
CH$LINK: COMPTOX DTXSID0023533

AC$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60

MS$FOCUSED_ION: PRECURSOR_M/Z 363
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0002-0190000000-eb2db5865ab5798dd762
PK$ANNOTATION: m/z struct. num formula mass
  115.1 1 1 C5H11N2O 115.08714
  221.1 0 1 C10H13N4O2 221.10385
  249.1 0 1 C11H13N4O3 249.09877
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  77.0 96.78 1
  108.1 236.97 1
  109.1 1068.42 1
  110.1 15245.15 16
  114.0 805.48 1
  115.1 175933.14 188
  120.1 412.87 1
  121.1 61.52 1
  122.2 637.69 1
  123.0 47.11 1
  125.0 153.94 1
  134.1 152.24 1
  137.9 232.16 1
  148.1 1931.79 2
  159.0 55.06 1
  163.1 89.27 1
  166.1 6221.43 7
  176.1 41061.35 44
  177.2 209.29 1
  187.1 158.73 1
  188.1 690.06 1
  193.1 41.08 1
  203.2 5698.95 6
  204.1 26201.69 28
  205.0 978.47 1
  220.4 514.67 1
  221.1 177063.75 189
  231.1 3811.49 4
  232.1 526.85 1
  233.1 472.11 1
  235.1 552.37 1
  248.2 1879.64 2
  249.1 935982.09 999
  249.8 662.17 1
  250.7 758.52 1
  251.8 424.39 1
  253.2 71.31 1
  255.2 54.23 1
  262.2 276.42 1
  263.1 3450.88 4
  285.9 219.40 1
  287.7 102.16 1
  318.2 357.17 1
  327.4 144.03 1
  328.2 2209.74 2
  345.4 4325.80 5
  346.2 17592.81 19
  362.3 177.14 1
  363.2 9311.27 10
//

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