ACCESSION: MSBNK-LCSB-LU132853
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 45; 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 2875
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2872
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 9386816.826416
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$SPLASH: splash10-0gi0-2920000000-bb3285f8163cd6dbecde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -0.45
  59.0139 C2H3O2- 1 59.0139 1.34
  59.025 CH3N2O- 1 59.0251 -0.78
  63.9624 O2S- 1 63.9624 -0.44
  66.0349 C4H4N- 1 66.0349 -0.39
  68.0506 C4H6N- 1 68.0506 0.15
  71.9913 C2H2NS- 1 71.9913 -0.11
  74.007 C2H4NS- 1 74.007 0.52
  83.0252 C3H3N2O- 1 83.0251 1.37
  83.0503 C5H7O- 1 83.0502 0.84
  85.0117 C4H5S- 1 85.0117 -0.36
  92.0506 C6H6N- 2 92.0506 0.72
  94.0662 C6H8N- 2 94.0662 0.11
  95.0251 C4H3N2O- 1 95.0251 0.22
  97.0408 C4H5N2O- 1 97.0407 0.38
  97.0659 C6H9O- 1 97.0659 0.16
  103.0588 C5H11S- 1 103.0587 0.73
  109.0407 C5H5N2O- 1 109.0407 0
  110.0976 C7H12N- 1 110.0975 0.97
  111.0452 C6H7O2- 1 111.0452 0.22
  111.0563 C5H7N2O- 1 111.0564 -1.04
  120.0819 C8H10N- 1 120.0819 0.18
  122.0975 C8H12N- 1 122.0975 0.17
  123.0565 C6H7N2O- 1 123.0564 1.16
  124.0769 C7H10NO- 1 124.0768 0.79
  130.0697 C6H12NS- 1 130.0696 0.51
  136.0767 C8H10NO- 1 136.0768 -0.62
  139.0588 C8H11S- 1 139.0587 0.48
  140.0718 C7H10NO2- 1 140.0717 0.76
  148.077 C9H10NO- 1 148.0768 1.77
  152.072 C8H10NO2- 1 152.0717 1.65
  153.1035 C8H13N2O- 1 153.1033 1.12
  154.0875 C8H12NO2- 1 154.0874 0.67
  156.0853 C8H14NS- 1 156.0852 0.09
  165.1034 C9H13N2O- 1 165.1033 0.25
  166.0874 C9H12NO2- 1 166.0874 0.11
  179.0827 C9H11N2O2- 1 179.0826 0.58
  183.0483 C9H11O2S- 1 183.0485 -1.09
  191.0828 C10H11N2O2- 1 191.0826 1.06
  197.0932 C9H13N2O3- 1 197.0932 0.29
  199.0911 C9H15N2OS- 1 199.0911 0.14
  200.0751 C9H14NO2S- 1 200.0751 0.33
  209.0935 C10H13N2O3- 1 209.0932 1.72
  225.0701 C10H13N2O2S- 1 225.0703 -0.93
  243.0809 C10H15N2O3S- 1 243.0809 -0.07
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  52.0192 4934.7 13
  59.0139 6649.8 18
  59.025 10093 28
  63.9624 1926.2 5
  66.0349 1993.9 5
  68.0506 105290.9 295
  71.9913 15553.9 43
  74.007 81971.6 230
  83.0252 2766.3 7
  83.0503 3267.3 9
  85.0117 2524.3 7
  92.0506 2266.3 6
  94.0662 6256.7 17
  95.0251 52583.5 147
  97.0408 15540.6 43
  97.0659 6659.2 18
  103.0588 29673.8 83
  109.0407 4634.9 13
  110.0976 2207.8 6
  111.0452 4559.9 12
  111.0563 19186.7 53
  120.0819 56277.9 158
  122.0975 165146.7 463
  123.0565 3835.3 10
  124.0769 3544.3 9
  130.0697 16769.4 47
  136.0767 6428.6 18
  139.0588 101655.9 285
  140.0718 2931.3 8
  148.077 7036.8 19
  152.072 5620.2 15
  153.1035 35580.8 99
  154.0875 26775.4 75
  156.0853 189013.9 530
  165.1034 43129.1 121
  166.0874 355829.7 999
  179.0827 14475.5 40
  183.0483 3017.8 8
  191.0828 9724.7 27
  197.0932 31522 88
  199.0911 15502.4 43
  200.0751 251305.2 705
  209.0935 9992 28
  225.0701 2138.2 6
  243.0809 81601.2 229
//