ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_F638
RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.10
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1024
CH$NAME: THYROTROPIN
CH$NAME: Thyrotropin releasing hormone
CH$NAME: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C16H22N6O4
CH$EXACT_MASS: 362.1703
CH$SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N
CH$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)
CH$LINK: CAS
22365-02-2
CH$LINK: PUBCHEM
CID:32281
CH$LINK: INCHIKEY
XNSAINXGIQZQOO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
29935
AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile
MS$FOCUSED_ION: BASE_PEAK 363.1781
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8038493
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0
PK$SPLASH: splash10-044j-1596000000-955a3b04a865e16b8a7f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0492 C3H6N+ 1 56.0495 -5.71
69.0423 H7NO3+ 1 69.042 4.06
70.0644 C4H8N+ 1 70.0651 -10.87
81.0429 CH7NO3+ 2 81.042 10.67
82.052 C4H6N2+ 1 82.0525 -6.77
83.0584 CH9NO3+ 2 83.0577 8.25
84.0436 C2H4N4+ 3 84.043 6.76
86.059 C2H6N4+ 3 86.0587 3.48
93.0429 C2H7NO3+ 3 93.042 9.54
95.0586 C2H9NO3+ 3 95.0577 9.4
110.0694 C2H10N2O3+ 3 110.0686 7.16
114.0532 C3H6N4O+ 3 114.0536 -3.68
115.0847 C3H9N5+ 4 115.0852 -4.65
116.1438 C7H18N+ 1 116.1434 3.52
122.069 C3H10N2O3+ 3 122.0686 3.66
138.0611 CH8N5O3+ 2 138.0622 -7.9
148.084 C5H12N2O3+ 3 148.0842 -1.78
166.0578 C2H8N5O4+ 3 166.0571 4.51
176.0789 C6H12N2O4+ 5 176.0792 -1.59
177.0832 C4H11N5O3+ 2 177.0856 -13.99
203.0893 C5H11N6O3+ 5 203.0887 2.73
204.0725 C5H10N5O4+ 4 204.0727 -1.04
205.1009 C16H13+ 5 205.1012 -1.57
217.1064 C8H15N3O4+ 4 217.1057 3.07
221.1 C5H13N6O4+ 5 221.0993 3.11
222.1011 C11H14N2O3+ 4 222.0999 5.41
231.0818 C6H11N6O4+ 3 231.0836 -7.76
232.0676 C9H8N6O2+ 4 232.0703 -11.69
234.1304 C8H18N4O4+ 3 234.1323 -7.85
235.1136 C6H15N6O4+ 3 235.1149 -5.61
249.0944 C11H13N4O3+ 4 249.0982 -15.21
250.097 C15H12N3O+ 4 250.0975 -1.95
252.1273 C16H16N2O+ 5 252.1257 6.1
262.1209 C16H14N4+ 4 262.1213 -1.51
263.11 C12H15N4O3+ 5 263.1139 -14.7
328.1322 C15H16N6O3+ 2 328.1278 13.41
345.1602 C16H21N6O3+ 1 345.167 -19.6
346.1434 C15H18N6O4+ 2 346.1384 14.52
347.1466 C15H19N6O4+ 1 347.1462 1.11
363.1719 C16H23N6O4+ 1 363.1775 -15.42
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
56.0492 914.2 3
69.0423 345.4 1
70.0644 38657.3 129
81.0429 911.8 3
82.052 472.2 1
83.0584 2314.7 7
84.0436 3426.5 11
86.059 358.5 1
93.0429 1132.8 3
95.0586 848.4 2
110.0694 38781.3 130
114.0532 669.9 2
115.0847 181393 609
116.1438 299.1 1
122.069 419.4 1
138.0611 641.2 2
148.084 1335.7 4
166.0578 12642 42
176.0789 26555.2 89
177.0832 509.5 1
203.0893 563.8 1
204.0725 10446.8 35
205.1009 750.9 2
217.1064 364.9 1
221.1 156082 524
222.1011 2346.9 7
231.0818 936.2 3
232.0676 433.8 1
234.1304 2044 6
235.1136 803.5 2
249.0944 248760.3 835
250.097 4426.6 14
252.1273 441.2 1
262.1209 441.6 1
263.11 7664.2 25
328.1322 569.1 1
345.1602 687.6 2
346.1434 7027.5 23
347.1466 461.9 1
363.1719 297488.5 999
//
