MassBank Record: RP021903



 Biotin; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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$LINK: CHEMSPIDER 149962
AC$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 //