ACCESSION: MSBNK-LCSB-LU132802
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 6265
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 6263
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 POSITIVE
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 11.913 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5315388
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$SPLASH: splash10-004i-0090000000-f343ed0f04edcca6ab08
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0396 CH5N2O+ 1 61.0396 0.04
  76.0214 C2H6NS+ 1 76.0215 -1.36
  97.0396 C4H5N2O+ 1 97.0396 -0.01
  121.065 C8H9O+ 2 121.0648 1.95
  123.0264 C7H7S+ 1 123.0263 0.54
  125.042 C7H9S+ 1 125.0419 0.4
  139.0578 C8H11S+ 1 139.0576 1.1
  143.0273 C5H7N2OS+ 1 143.0274 -0.29
  149.042 C9H9S+ 1 149.0419 0.41
  150.0914 C9H12NO+ 1 150.0913 0.3
  166.0685 C9H12NS+ 1 166.0685 0.19
  167.0526 C9H11OS+ 1 167.0525 0.7
  184.0791 C9H14NOS+ 1 184.0791 0.05
  185.0744 C8H13N2OS+ 1 185.0743 0.5
  192.0479 C10H10NOS+ 1 192.0478 0.91
  199.0901 C9H15N2OS+ 1 199.09 0.73
  209.0744 C10H13N2OS+ 1 209.0743 0.53
  227.0849 C10H15N2O2S+ 1 227.0849 -0.05
  245.0955 C10H17N2O3S+ 1 245.0954 0.36
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.0396 7831.8 2
  76.0214 4717.8 1
  97.0396 34394 10
  121.065 3639.3 1
  123.0264 10288.7 3
  125.042 6064 1
  139.0578 7806.6 2
  143.0273 5788.6 1
  149.042 5774.4 1
  150.0914 4989.2 1
  166.0685 32203.2 9
  167.0526 49964.7 14
  184.0791 31881.9 9
  185.0744 3755.3 1
  192.0479 7606.3 2
  199.0901 34387.1 10
  209.0744 63644.2 18
  227.0849 3415249.5 999
  245.0955 257394.1 75
//