ACCESSION: MSBNK-LCSB-LU132852
RECORD_TITLE: Biotin; LC-ESI-QFT; MS2; CE: 30; 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 2894
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2891
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 10303538.9873
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$SPLASH: splash10-0fr6-0690000000-99325c152844c150ec8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0138 C2H3O2- 1 59.0139 -1.12
  59.0251 CH3N2O- 1 59.0251 -0.58
  68.0505 C4H6N- 1 68.0506 -0.41
  71.9914 C2H2NS- 1 71.9913 1.16
  74.007 C2H4NS- 1 74.007 0
  83.0501 C5H7O- 1 83.0502 -1.09
  92.0504 C6H6N- 2 92.0506 -2.35
  95.0251 C4H3N2O- 1 95.0251 0.06
  97.0407 C4H5N2O- 1 97.0407 -0.01
  103.0588 C5H11S- 1 103.0587 0.66
  111.0451 C6H7O2- 1 111.0452 -0.12
  111.0563 C5H7N2O- 1 111.0564 -0.35
  120.0818 C8H10N- 1 120.0819 -0.27
  122.0975 C8H12N- 1 122.0975 -0.21
  130.0697 C6H12NS- 1 130.0696 0.63
  136.0767 C8H10NO- 1 136.0768 -0.29
  139.0587 C8H11S- 1 139.0587 0.37
  140.072 C7H10NO2- 1 140.0717 2.07
  148.0769 C9H10NO- 1 148.0768 0.84
  153.1032 C8H13N2O- 1 153.1033 -1.18
  154.0873 C8H12NO2- 1 154.0874 -0.42
  156.0852 C8H14NS- 1 156.0852 -0.3
  165.1033 C9H13N2O- 1 165.1033 -0.12
  166.0873 C9H12NO2- 1 166.0874 -0.26
  179.0831 C9H11N2O2- 1 179.0826 2.54
  183.0483 C9H11O2S- 1 183.0485 -1.01
  191.0825 C10H11N2O2- 1 191.0826 -0.78
  197.0932 C9H13N2O3- 1 197.0932 0.13
  199.091 C9H15N2OS- 1 199.0911 -0.09
  200.075 C9H14NO2S- 1 200.0751 -0.28
  209.0931 C10H13N2O3- 1 209.0932 -0.47
  225.0705 C10H13N2O2S- 1 225.0703 0.7
  243.0807 C10H15N2O3S- 1 243.0809 -0.57
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  59.0138 3618 2
  59.0251 3518.5 2
  68.0505 41047.5 31
  71.9914 6244.7 4
  74.007 101935.9 78
  83.0501 3551.6 2
  92.0504 1922.6 1
  95.0251 15753.9 12
  97.0407 17560.3 13
  103.0588 4547.3 3
  111.0451 8794 6
  111.0563 16430.2 12
  120.0818 51342.9 39
  122.0975 152201.6 116
  130.0697 4464 3
  136.0767 2742.6 2
  139.0587 42204.4 32
  140.072 3882.2 2
  148.0769 7780.4 5
  153.1032 13799.1 10
  154.0873 8448.7 6
  156.0852 190953.5 146
  165.1033 103025.1 79
  166.0873 836537.3 642
  179.0831 10465.3 8
  183.0483 2869.2 2
  191.0825 12137.5 9
  197.0932 53004.2 40
  199.091 117960.7 90
  200.075 1071737.4 823
  209.0931 77098.4 59
  225.0705 8130.8 6
  243.0807 1300499.8 999
//