ACCESSION: MSBNK-LCSB-LU132854
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 60; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1328
COMMENT: DATASET 20200303_ENTACT_RP_MIX507
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2896
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2894
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

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$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₆N₂O₃S
CH$EXACT_MASS: 244.0882
CH$SMILES: OC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
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 D00029
CH$LINK: PUBCHEM CID:171548
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N
CH$LINK: CHEMSPIDER 149962

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.886 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 243.0807
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 8481371.204346
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 2.99.2

PK$SPLASH: splash10-00xr-8900000000-2a0cbadb9df9ab65b97e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -0.81
  58.9961 C2H3S- 1 58.9961 -0.26
  59.0138 C2H3O2- 1 59.0139 -0.53
  59.0251 CH3N2O- 1 59.0251 -0.45
  63.9624 O2S- 1 63.9624 -0.56
  68.0142 C3H2NO- 1 68.0142 0.28
  68.0506 C4H6N- 1 68.0506 0.49
  71.9914 C2H2NS- 1 71.9913 0.31
  72.9992 C2H3NS- 1 72.9992 0.89
  74.007 C2H4NS- 1 74.007 0.72
  82.0172 C3H2N2O- 1 82.0173 -1.23
  82.0662 C5H8N- 1 82.0662 -0.72
  83.025 C3H3N2O- 1 83.0251 -0.93
  85.0118 C4H5S- 1 85.0117 0.27
  94.0662 C6H8N- 2 94.0662 -0.05
  95.0251 C4H3N2O- 1 95.0251 0.62
  97.0409 C4H5N2O- 1 97.0407 1.25
  97.066 C6H9O- 1 97.0659 1.11
  99.0148 C4H5NS- 1 99.0148 0.17
  101.043 C5H9S- 1 101.043 -0.09
  103.0587 C5H11S- 1 103.0587 0.21
  109.0407 C5H5N2O- 1 109.0407 -0.49
  110.0974 C7H12N- 1 110.0975 -1.46
  111.0453 C6H7O2- 1 111.0452 1.66
  111.0564 C5H7N2O- 1 111.0564 0.26
  120.0819 C8H10N- 1 120.0819 -0.01
  122.0976 C8H12N- 1 122.0975 0.48
  123.0564 C6H7N2O- 1 123.0564 0.17
  124.0766 C7H10NO- 1 124.0768 -1.86
  130.0695 C6H12NS- 1 130.0696 -0.43
  136.0766 C8H10NO- 1 136.0768 -1.3
  139.0588 C8H11S- 1 139.0587 0.7
  140.0718 C7H10NO2- 1 140.0717 0.44
  148.0767 C9H10NO- 1 148.0768 -0.7
  152.0717 C8H10NO2- 1 152.0717 -0.06
  153.1033 C8H13N2O- 1 153.1033 -0.28
  154.0875 C8H12NO2- 1 154.0874 0.77
  156.0853 C8H14NS- 1 156.0852 0.18
  165.1032 C9H13N2O- 1 165.1033 -1.05
  166.0875 C9H12NO2- 1 166.0874 0.75
  179.0828 C9H11N2O2- 1 179.0826 0.92
  191.082 C10H11N2O2- 1 191.0826 -3.34
  197.0928 C9H13N2O3- 1 197.0932 -1.65
  200.0751 C9H14NO2S- 1 200.0751 0.33
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  52.0192 5573.9 84
  58.9961 2843.6 42
  59.0138 13948.3 210
  59.0251 14012.4 211
  63.9624 2260.7 34
  68.0142 15357.6 231
  68.0506 66163.8 999
  71.9914 25818.2 389
  72.9992 6902 104
  74.007 62040.1 936
  82.0172 5125.9 77
  82.0662 6048.8 91
  83.025 7288.1 110
  85.0118 6095.6 92
  94.0662 4441.4 67
  95.0251 59909.8 904
  97.0409 11128.2 168
  97.066 8995.7 135
  99.0148 3383.3 51
  101.043 2126.5 32
  103.0587 36251.3 547
  109.0407 3243.2 48
  110.0974 2469.5 37
  111.0453 2256.9 34
  111.0564 12213.2 184
  120.0819 8945.7 135
  122.0976 44744.6 675
  123.0564 4450.8 67
  124.0766 2942.8 44
  130.0695 15218.1 229
  136.0766 4893.7 73
  139.0588 48643.4 734
  140.0718 3474.7 52
  148.0767 1813.9 27
  152.0717 4985.3 75
  153.1033 20535.9 310
  154.0875 19752.8 298
  156.0853 42460.3 641
  165.1032 6656.1 100
  166.0875 40857.1 616
  179.0828 7723.7 116
  191.082 2176.7 32
  197.0928 5541.6 83
  200.0751 17139.5 258
//