ACCESSION: MSBNK-Antwerp_Univ-METOX_P100102_F638
RECORD_TITLE: BIOTIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+
DATE: 2021.12.09
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 1001

CH$NAME: BIOTIN
CH$NAME: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₆N₂O₃S
CH$EXACT_MASS: 244.0882
CH$SMILES: [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2
CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
CH$LINK: CAS 58-85-5
CH$LINK: CHEBI 15956
CH$LINK: KEGG C00120
CH$LINK: PUBCHEM CID:171548
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: CHEMSPIDER 149962
CH$LINK: COMPTOX DTXSID7022679

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$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-995
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 121.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 372437
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$SPLASH: splash10-004i-0190000000-fd470a738facb78b6a31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0534 C4H7+ 1 55.0542 -15.87
  65.0358 H5N2O2+ 1 65.0346 18.86
  68.0565 H8N2O2+ 1 68.058 -21.83
  69.0654 H9N2O2+ 1 69.0659 -5.87
  76.0234 C2H6NS+ 1 76.0215 24.01
  79.0552 C6H7+ 1 79.0542 12.69
  81.0679 C6H9+ 1 81.0699 -24.6
  82.0268 C4H4NO+ 1 82.0287 -24.12
  83.085 C6H11+ 1 83.0855 -6.54
  85.028 C4H5O2+ 1 85.0284 -5.28
  86.0025 C6N+ 2 86.0025 0.25
  87.026 C4H7S+ 1 87.0263 -3.75
  92.0569 C2H8N2O2+ 1 92.058 -12
  96.0839 C3H14NS+ 1 96.0841 -2.07
  97.0399 C4H5N2O+ 1 97.0396 2.52
  98.0896 C2H14N2S+ 1 98.0872 24.19
  99.0254 C5H7S+ 2 99.0263 -9.43
  100.0182 C7H2N+ 2 100.0182 0.48
  101.0402 C8H5+ 3 101.0386 16.13
  105.0683 H13N2O2S+ 3 105.0692 -8.51
  106.0569 C3H10N2S+ 1 106.0559 9.39
  108.0837 C4H14NS+ 2 108.0841 -4.55
  111.0207 CH7N2O2S+ 3 111.0223 -14.41
  112.0249 C4H4N2O2+ 1 112.0267 -16.09
  113.0397 C9H5+ 3 113.0386 9.85
  114.0325 C8H4N+ 3 114.0338 -11.67
  115.0526 CH11N2O2S+ 3 115.0536 -8.2
  121.0679 C5H13OS+ 1 121.0682 -2.3
  122.1013 C5H16NS+ 1 122.0998 12.34
  123.028 C7H7S+ 1 123.0263 13.99
  124.0611 C6H8N2O+ 1 124.0631 -16.16
  125.0427 C7H9S+ 1 125.0419 5.96
  132.0754 C6H12O3+ 1 132.0781 -20.64
  133.075 C8H9N2+ 3 133.076 -7.82
  134.0746 C6H14OS+ 3 134.076 -10.54
  138.0397 C7H8NS+ 2 138.0372 17.89
  139.0539 C3H11N2O2S+ 1 139.0536 2.18
  142.0269 C9H4NO+ 1 142.0287 -13.21
  143.0282 C5H7N2OS+ 1 143.0274 6.08
  148.0752 C9H10NO+ 1 148.0757 -3.42
  149.0403 C9H9S+ 2 149.0419 -11.06
  150.0856 C5H14N2OS+ 1 150.0821 23.08
  151.0864 C8H11N2O+ 2 151.0866 -1.09
  163.0818 C7H15O2S+ 1 163.0787 19.12
  166.0682 C9H12NS+ 2 166.0685 -1.65
  167.0505 C9H11OS+ 2 167.0525 -11.92
  182.0656 C9H12NOS+ 2 182.0634 11.96
  184.0818 C8H12N2O3+ 2 184.0842 -13.22
  185.0664 C9H13O2S+ 1 185.0631 17.71
  192.0473 C10H10NOS+ 1 192.0478 -2.29
  199.0887 C9H15N2OS+ 1 199.09 -6.34
  209.0736 C10H13N2OS+ 1 209.0743 -3.33
  210.0988 C10H14N2O3+ 1 210.0999 -5.08
  227.0866 C10H15N2O2S+ 1 227.0849 7.68
  245.0958 C10H17N2O3S+ 1 245.0954 1.64
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  55.0534 115.9 3
  65.0358 47.3 1
  68.0565 144.8 4
  69.0654 115 3
  76.0234 162.9 4
  79.0552 209.2 6
  81.0679 66.1 2
  82.0268 160.1 4
  83.085 125.9 3
  85.028 273.3 8
  86.0025 56.3 1
  87.026 84.2 2
  92.0569 49.7 1
  96.0839 55 1
  97.0399 970.1 29
  98.0896 40 1
  99.0254 110.2 3
  100.0182 52 1
  101.0402 51 1
  105.0683 503.3 15
  106.0569 37.5 1
  108.0837 141.9 4
  111.0207 154.9 4
  112.0249 83.7 2
  113.0397 82.5 2
  114.0325 42.1 1
  115.0526 114.7 3
  121.0679 199.2 6
  122.1013 34 1
  123.028 553.8 16
  124.0611 50.5 1
  125.0427 147.5 4
  132.0754 51.1 1
  133.075 178.5 5
  134.0746 44.6 1
  138.0397 255.9 7
  139.0539 406.6 12
  142.0269 94.4 2
  143.0282 69.2 2
  148.0752 78 2
  149.0403 48.6 1
  150.0856 78.1 2
  151.0864 109.9 3
  163.0818 78.9 2
  166.0682 1020.8 31
  167.0505 751.6 23
  182.0656 217.4 6
  184.0818 512.6 15
  185.0664 83.7 2
  192.0473 235.2 7
  199.0887 884.6 27
  209.0736 588.1 18
  210.0988 42.6 1
  227.0866 32557.9 999
  245.0958 5583.4 171
//