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MassBank Record: BML00309

Biotin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML00309
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.469

CH$NAME: Biotin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H16N2O3S
CH$EXACT_MASS: 244.088163
CH$SMILES: C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2
CH$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)
CH$LINK: CAS 58-85-5
CH$LINK: CHEMSPIDER 248
CH$LINK: PUBCHEM CID:253
CH$LINK: INCHIKEY YBJHBAHKTGYVGT-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.460
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 166
MS$FOCUSED_ION: PRECURSOR_M/Z 243.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0gb9-0930000000-ba0da4fd8e89ad15a7d3
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  100.9589 20 17
  103.0554 23 20
  108.0475 39 33
  110.0963 22 19
  111.053 74 63
  113.0588 29 25
  122.0968 518 442
  122.1196 33 28
  122.1321 20 17
  139.0549 210 179
  148.0737 45 38
  153.104 115 98
  154.0868 102 87
  156.0863 308 263
  156.1087 24 20
  157.1391 42 36
  158.6343 26 22
  162.0109 20 17
  165.1001 99 84
  165.1097 80 68
  166.0862 1171 999
  166.1058 32 27
  166.1247 46 39
  166.1427 30 26
  166.2047 20 17
  167.4006 22 19
  170.0845 20 17
  179.0789 29 25
  189.7157 22 19
  192.063 22 19
  197.0926 146 125
  199.0895 95 81
  200.0738 845 721
  200.1164 39 33
  200.1948 23 20
  209.092 90 77
  243.0783 545 465
//

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