ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_FB57
RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 363.1779
MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5791381
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$SPLASH: splash10-03di-5900000000-a3e4bc2874ea530c4924
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  43.0546 C3H7+ 1 43.0542 9.01
  54.0347 C3H4N+ 1 54.0338 16.6
  66.0355 C4H4N+ 1 66.0338 24.67
  68.0504 C4H6N+ 1 68.0495 13.8
  69.0461 C3H5N2+ 1 69.0447 19.75
  70.0667 C4H8N+ 1 70.0651 22.38
  80.0505 C5H6N+ 1 80.0495 12.47
  81.0462 C4H5N2+ 1 81.0447 18.72
  82.0541 C4H6N2+ 1 82.0525 18.29
  83.0618 C4H7N2+ 1 83.0604 17.43
  84.0457 C4H6NO+ 1 84.0444 16.13
  86.0618 C4H8NO+ 1 86.06 20.01
  93.0459 C5H5N2+ 1 93.0447 12.37
  95.0128 C5H3O2+ 2 95.0128 0.53
  95.0615 C5H7N2+ 1 95.0604 11.64
  104.0505 C7H6N+ 1 104.0495 10.05
  107.0615 C6H7N2+ 1 107.0604 10.94
  108.0495 H6N5O2+ 1 108.0516 -19.12
  109.0463 CH7N3O3+ 1 109.0482 -16.92
  110.0725 C7H10O+ 2 110.0726 -0.89
  112.0474 CH8N2O4+ 2 112.0479 -4.04
  114.0564 C5H8NO2+ 2 114.055 12.73
  115.0877 C5H11N2O+ 2 115.0866 9.99
  119.0611 C7H7N2+ 1 119.0604 6.18
  120.0565 C8H8O+ 2 120.057 -3.55
  121.0637 C6H7N3+ 3 121.0634 1.99
  122.0713 C6H8N3+ 3 122.0713 -0.04
  123.0556 C6H7N2O+ 3 123.0553 2.42
  131.0607 C8H7N2+ 2 131.0604 2.6
  132.0506 C2H6N5O2+ 2 132.0516 -7.52
  133.0725 C3H9N4O2+ 2 133.072 3.39
  134.0708 C7H8N3+ 3 134.0713 -3.64
  135.0603 CH7N6O2+ 1 135.0625 -16.24
  136.05 C6H6N3O+ 4 136.0505 -4.31
  138.0666 C6H8N3O+ 4 138.0662 2.88
  139.0495 C4H5N5O+ 3 139.0489 4.68
  147.0565 C8H7N2O+ 2 147.0553 8.02
  148.0883 C10H12O+ 2 148.0883 0.36
  158.0718 C9H8N3+ 3 158.0713 3.36
  159.0557 C9H7N2O+ 3 159.0553 2.85
  160.0775 C10H10NO+ 2 160.0757 11.46
  161.0791 C5H11N3O3+ 4 161.0795 -2.33
  166.0628 C9H10O3+ 4 166.0624 2.03
  176.0838 C11H12O2+ 3 176.0832 3.76
  177.0866 C6H13N2O4+ 5 177.087 -2.06
  186.069 C12H10O2+ 3 186.0675 7.78
  187.0529 C15H7+ 4 187.0542 -7.22
  188.0824 C10H10N3O+ 5 188.0818 3.23
  189.1103 C7H15N3O3+ 5 189.1108 -2.37
  193.1096 C11H15NO2+ 3 193.1097 -0.76
  203.096 C12H13NO2+ 2 203.0941 9.62
  204.0788 C12H12O3+ 4 204.0781 3.43
  217.1079 C11H13N4O+ 4 217.1084 -2.11
  221.1056 C12H15NO3+ 3 221.1046 4.2
  234.1374 C13H18N2O2+ 3 234.1363 4.92
  235.1223 C16H15N2+ 4 235.123 -2.69
  249.0987 C11H13N4O3+ 4 249.0982 2.02
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  43.0546 1026.1 3
  54.0347 642.7 2
  66.0355 1052 3
  68.0504 1642.5 5
  69.0461 6001.6 21
  70.0667 130769.4 467
  80.0505 1595.3 5
  81.0462 14735.5 52
  82.0541 2485 8
  83.0618 26238.2 93
  84.0457 66255.6 237
  86.0618 3278.1 11
  93.0459 21229.4 75
  95.0128 552.1 1
  95.0615 9194.2 32
  104.0505 673 2
  107.0615 758.2 2
  108.0495 1416.2 5
  109.0463 4970.6 17
  110.0725 279164.8 999
  112.0474 511.6 1
  114.0564 1251 4
  115.0877 22166.6 79
  119.0611 758.3 2
  120.0565 3590.7 12
  121.0637 1390.3 4
  122.0713 1707.4 6
  123.0556 563.4 2
  131.0607 1481.1 5
  132.0506 493.1 1
  133.0725 788.3 2
  134.0708 908.9 3
  135.0603 398.9 1
  136.05 423.4 1
  138.0666 1038 3
  139.0495 420.2 1
  147.0565 2120.6 7
  148.0883 29029.6 103
  158.0718 863.2 3
  159.0557 1405.8 5
  160.0775 559.9 2
  161.0791 312.5 1
  166.0628 3587.6 12
  176.0838 110569.3 395
  177.0866 633.9 2
  186.069 618.1 2
  187.0529 829.1 2
  188.0824 582.4 2
  189.1103 301.6 1
  193.1096 320 1
  203.096 720.5 2
  204.0788 5597.6 20
  217.1079 1430.6 5
  221.1056 25035.4 89
  234.1374 588.3 2
  235.1223 511.4 1
  249.0987 755.2 2
//