ACCESSION: MSBNK-BGC_Munich-RP021903
RECORD_TITLE: Biotin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.25
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 219

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$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₁₀H₁₆N₂O₃S
CH$EXACT_MASS: 244.08816
CH$SMILES: O=C1N[C@@H]2[C@@H](SC[C@@H]2N1)CCCCC(=O)O
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$LINK: CHEMSPIDER 149962
CH$LINK: COMPTOX DTXSID7022679

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.811 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 245.095
MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-002b-9500000000-d2834f46c5d5f5f24af3
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  56.0135 76 9
  59.0478 176 22
  67.0411 486 62
  69.0325 152 19
  69.0442 470 60
  69.1393 84 10
  70.0272 636 81
  71.0237 40 5
  71.0482 296 38
  72.043 88 11
  73.0101 880 113
  73.064 152 19
  75.1124 62 7
  76.021 1282 164
  77.0381 596 76
  78.0178 40 5
  79.0536 5948 765
  80.0158 56 7
  80.029 100 12
  80.0489 712 91
  81.0548 226 29
  81.0693 2340 301
  82.0279 1846 237
  83.0484 516 66
  85.0101 1506 193
  85.0391 490 63
  85.063 82 10
  86.0059 236 30
  86.0403 50 6
  86.0586 62 7
  87.0257 600 77
  88.0207 60 7
  88.0383 70 9
  89.0602 36 4
  89.9753 52 6
  91.0537 1468 188
  93.0325 58 7
  93.0569 102 13
  93.0693 670 86
  94.0652 348 44
  94.0729 128 16
  95.0487 338 43
  95.072 102 13
  96.0441 78 10
  96.0803 202 25
  97.0101 4428 569
  97.0393 7766 999
  97.97 68 8
  98.0136 232 29
  98.036 78 10
  98.0439 250 32
  98.0592 38 4
  98.0962 120 15
  99.0064 240 30
  99.0256 326 41
  99.0915 48 6
  100.0069 100 12
  100.0216 852 109
  100.0762 174 22
  100.9692 54 6
  101.0229 78 10
  101.042 278 35
  102.0004 116 14
  102.0192 60 7
  102.0453 40 5
  103.0247 40 5
  105.0575 144 18
  105.07 2552 328
  105.9738 50 6
  106.0277 60 7
  106.0736 364 46
  107.0509 46 5
  107.0742 170 21
  107.0846 278 35
  108.0442 166 21
  108.0803 384 49
  109.0102 86 11
  109.0637 210 27
  109.0836 46 5
  110.988 44 5
  111.026 786 101
  111.0522 108 13
  111.058 126 16
  112.0208 390 50
  113.0166 60 7
  113.0412 204 26
  114.0181 76 9
  114.0375 118 15
  114.0913 92 11
  115.0394 94 12
  115.0539 122 15
  116.0525 52 6
  116.0631 158 20
  118.0638 138 17
  119.0614 46 5
  120.0214 50 6
  120.0444 54 6
  120.0807 70 9
  121.0663 218 28
  122.0608 88 11
  122.0965 208 26
  123.0265 1586 204
  123.0897 100 12
  124.0769 52 6
  125.0279 278 35
  125.0409 364 46
  126.0458 52 6
  126.9972 40 5
  130.0627 58 7
  131.0266 90 11
  131.073 88 11
  132.0815 138 17
  133.0893 144 18
  134.0111 42 5
  134.0693 52 6
  136.022 50 6
  136.0771 54 6
  138.0005 182 23
  138.0357 44 5
  138.0952 84 10
  139.0419 64 8
  140.1099 44 5
  141.0539 58 7
  142.0312 44 5
  143.0275 54 6
  143.074 40 5
  143.9898 36 4
  148.0746 148 19
  149.0418 316 40
  149.071 48 6
  149.1112 48 6
  150.043 92 11
  150.0902 54 6
  151.0397 82 10
  151.0861 284 36
  152.0321 46 5
  152.0926 196 25
  153.1045 306 39
  154.0017 42 5
  154.0648 74 9
  155.0273 36 4
  156.0478 104 13
  156.0836 286 36
  157.0872 56 7
  158.0308 48 6
  158.0464 60 7
  158.0631 48 6
  158.994 52 6
  162.0114 52 6
  163.0867 194 24
  163.1028 64 8
  164.0164 74 9
  164.0519 74 9
  165.0382 106 13
  165.053 64 8
  165.0895 78 10
  165.1032 240 30
  166.0109 68 8
  166.0685 1136 146
  167.0518 362 46
  167.0736 178 22
  168.0534 144 18
  168.1028 46 5
  169.9659 48 6
  174.0396 46 5
  176.0926 46 5
  182.0627 100 12
  183.0635 36 4
  184.0593 48 6
  184.0791 858 110
  185.0721 186 23
  192.0485 292 37
  194.0415 52 6
  199.0908 502 64
  200.0931 80 10
  204.0407 38 4
  209.0745 294 37
  210.073 70 9
  227.0853 876 112
  228.086 82 10
  231.0705 38 4
//