ACCESSION: MSBNK-UFZ-WANA215411C9CFPH
RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: L-Thyroxine
CH$NAME: Levothyroxine
CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C15H11I4NO4
CH$EXACT_MASS: 776.686699832
CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O
CH$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
58448
CH$LINK: KEGG
D08125
CH$LINK: PUBCHEM
CID:5819
CH$LINK: INCHIKEY
XUIIKFGFIJCVMT-LBPRGKRZSA-N
CH$LINK: CHEMSPIDER
5614
CH$LINK: COMPTOX
DTXSID8023214
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.101 min
MS$FOCUSED_ION: BASE_PEAK 777.6962
MS$FOCUSED_ION: PRECURSOR_M/Z 777.694
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8076690
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0uk9-0019201000-0df0ab45f21f8039c029
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
104.0497 C7H6N+ 1 104.0495 2.16
117.0576 C8H7N+ 1 117.0573 2.49
118.0653 C8H8N+ 1 118.0651 1.43
169.0647 C12H9O+ 1 169.0648 -0.27
179.0483 C13H7O+ 1 179.0491 -4.81
181.0652 C13H9O+ 1 181.0648 2.34
196.0759 C13H10NO+ 1 196.0757 1.24
197.0602 C13H9O2+ 1 197.0597 2.29
216.9514 C7H6I+ 1 216.9509 2.29
223.0633 C14H9NO2+ 1 223.0628 2.15
224.0716 C14H10NO2+ 1 224.0706 4.47
225.0553 C14H9O3+ 1 225.0546 3.19
232.9463 C7H6IO+ 1 232.9458 2.03
242.9547 C8H6IN+ 1 242.9539 3.25
243.9621 C8H7IN+ 1 243.9618 1.43
253.0501 C15H9O4+ 1 253.0495 2.23
259.9572 C8H7INO+ 1 259.9567 2.14
295.9698 C12H9IO+ 1 295.9693 1.72
309.9491 C12H7IO2+ 1 309.9485 1.72
322.9569 C13H8IO2+ 1 322.9564 1.54
323.9648 C13H9IO2+ 1 323.9642 1.78
333.949 C14H7IO2+ 1 333.9485 1.3
335.9644 C14H9IO2+ 1 335.9642 0.57
336.9364 C13H6IO3+ 1 336.9356 2.19
337.944 C13H7IO3+ 1 337.9434 1.69
345.8352 C6H4I2O+ 1 345.8346 1.72
349.9677 C14H9INO2+ 1 349.9673 1.3
350.9754 C14H10INO2+ 1 350.9751 0.91
351.9607 C14H9IO3+ 1 351.9591 4.7
358.8433 C7H5I2O+ 1 358.8424 2.42
360.8219 C6H3I2O2+ 1 360.8217 0.58
378.9462 C15H8IO4+ 1 378.9462 0.03
379.9542 C15H9IO4+ 1 379.954 0.47
386.8383 C8H5I2O2+ 1 386.8374 2.39
432.8587 C13H7I2O+ 1 432.8581 1.46
448.8532 C13H7I2O2+ 1 448.853 0.42
449.8601 C13H8I2O2+ 1 449.8608 -1.51
450.8685 C13H9I2O2+ 1 450.8687 -0.31
476.8712 C14H9I2NO2+ 1 476.8717 -1.12
478.8637 C14H9I2O3+ 1 478.8636 0.18
488.8471 C15H7I2O3+ 1 488.8479 -1.6
576.7652 C13H8I3O2+ 1 576.7653 -0.22
577.7723 C13H9I3O2+ 1 577.7731 -1.51
604.7836 C14H10I3NO2+ 1 604.784 -0.65
633.7598 C15H9I3O4+ 1 633.763 -4.9
718.6563 C13H7I4O3+ 1 718.6569 -0.84
731.6888 C14H10I4NO2+ 1 731.6885 0.37
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
104.0497 1770.5 8
117.0576 17284.2 81
118.0653 5816.2 27
169.0647 1951.1 9
179.0483 901.5 4
181.0652 2586.8 12
196.0759 6205.6 29
197.0602 16084.7 75
216.9514 17089 80
223.0633 36568.3 172
224.0716 21231 100
225.0553 2151.9 10
232.9463 21095.3 99
242.9547 5340 25
243.9621 3679.2 17
253.0501 8657.1 40
259.9572 27139.5 128
295.9698 1599.6 7
309.9491 44304.7 209
322.9569 42849 202
323.9648 159973.3 755
333.949 5661.3 26
335.9644 15141.3 71
336.9364 7318.6 34
337.944 35117.2 165
345.8352 17696.5 83
349.9677 32310.7 152
350.9754 211439.3 999
351.9607 26293 124
358.8433 6511.4 30
360.8219 10611.8 50
378.9462 5716.7 27
379.9542 61735.6 291
386.8383 1032.9 4
432.8587 7739.5 36
448.8532 33644.8 158
449.8601 14003.7 66
450.8685 60764.5 287
476.8712 18943.5 89
478.8637 11608.1 54
488.8471 10617.1 50
576.7652 42900.8 202
577.7723 25130.9 118
604.7836 128242 605
633.7598 3532.2 16
718.6563 3184.4 15
731.6888 37282.8 176
//
