MassBank Record: KNA00013



 Hypotaurine; LC-ESI-ITFT; MS; POS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KNA00013
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 2011.08.03)
AUTHORS: Takahashi HGraduate School of Information Science, NAIST, Kanaya SGraduate School of Information Science, NAIST, Ogasawara NGraduate School of Information Science, NAIST, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Hypotaurine (exact mass = 109.01975) and Cytosine (exact mass = 111.04326) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX".  Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: Hypotaurine CH$NAME: 2-Aminoethanesulfinic acid CH$COMPOUND_CLASS: Natural Product CH$FORMULA: C2H7NO2S CH$EXACT_MASS: 109.01975 CH$SMILES: NCCS(O)=O CH$IUPAC: InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5) CH$LINK: CAS 300-84-5 CH$LINK: CHEBI 16668 CH$LINK: KEGG C00519 CH$LINK: NIKKAJI J11.604A CH$LINK: PUBCHEM 3802 CH$LINK: INCHIKEY VVIUBCNYACGLLV-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: COLUMN_NAME TOSOH TSKgel ODS-100V 5um Part no. 21456 AC$CHROMATOGRAPHY: FLOW_GRADIENT 0min:3%, 45min:97%, 50min:97%, 50.1:3%, 57min:3% (acetonitrile) AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 4.799763 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 112.050293
PK$SPLASH: splash10-03di-0940100000-886905799c16b4d25a5f PK$NUM_PEAK: 703 PK$PEAK: m/z int. rel.int. 104.069056 32503.136719 1 104.070460 1296878.250000 51 104.071863 28499.494141 1 106.048406 18521.191406 1 106.049643 1225432.125000 48 106.051294 26479.416016 1 108.011154 21858.113281 1 109.914106 14780.991211 1 109.966580 16027.409180 1 109.989454 13266.913086 1 110.006887 65316.890625 3 110.017131 14591.657227 1 110.021054 16508.308594 1 110.021708 28665.853516 1 110.023452 92500.453125 4 110.024324 67764.882813 3 110.025632 313853.781250 12 110.026940 12986720.000000 510 110.028030 332118.125000 13 110.029556 35737.804688 1 110.030646 75935.937500 3 110.031736 16981.164063 1 110.032390 30392.812500 1 110.033698 14265.774414 1 110.037186 14953.786133 1 110.046998 64483.945313 3 110.064662 15470.899414 1 110.087131 20454.519531 1 110.139729 16600.509766 1 111.026001 13880.717773 1 111.030200 131320.468750 5 111.707055 24881.802734 1 111.934422 24773.451172 1 111.988350 41005.429688 2 112.011634 27693.326172 1 112.022607 84205.953125 3 112.023502 68024.398438 3 112.029773 129023.843750 5 112.031789 13516.131836 1 112.032461 13347.106445 1 112.034925 15302.071289 1 112.038285 15986.579102 1 112.039405 15168.924805 1 112.040077 24461.998047 1 112.041645 29834.582031 1 112.043661 13918.702148 1 112.044333 36567.937500 1 112.045005 74503.492188 3 112.046797 174083.453125 7 112.047693 139567.406250 5 112.048814 651965.125000 26 112.050382 25458106.000000 999 112.051502 673718.937500 26 112.053966 148413.609375 6 112.055311 27484.187500 1 112.055983 67575.804688 3 112.056879 19958.359375 1 112.057327 13605.840820 1 112.057775 22073.984375 1 112.058672 22219.140625 1 112.059568 20654.222656 1 112.060016 15562.094727 1 112.060912 34988.195313 1 112.062257 17333.169922 1 112.063153 17817.615234 1 112.063601 20773.400391 1 112.064945 14844.881836 1 112.065394 13989.092773 1 112.070996 132688.921875 5 112.088926 34762.417969 1 112.112241 50021.296875 2 112.166298 26935.185547 1 112.395294 16569.431641 1 113.046992 60421.992188 2 113.047901 19775.810547 1 113.051987 20428.626953 1 113.053577 615872.562500 24 113.055393 17000.152344 1 115.111540 14562.872070 1 125.976065 15960.083008 1 125.997433 45397.300781 2 126.014799 12882.897461 1 126.015601 24991.035156 1 126.017739 60230.097656 2 126.018807 45698.765625 2 126.020143 218848.609375 9 126.021747 9402128.000000 369 126.023350 235991.140625 9 126.026290 51734.832031 2 126.046334 45412.265625 2 127.020625 13949.081055 1 127.024952 73720.992188 3 128.017199 211216.843750 8 129.126648 19884.218750 1 131.500555 35629.460938 1 137.132002 33837.257813 1 143.048066 53476.324219 2 148.003496 29882.496094 1 149.022904 52454.152344 2 155.142891 37573.546875 1 158.096003 16208.385742 1 163.132671 23465.050781 1 170.097123 15251.856445 1 171.078942 44263.140625 2 171.148702 550515.000000 22 172.152025 24959.353516 1 173.494795 15052.458008 1 174.127150 203494.500000 8 174.129320 14890.133789 1 175.130548 18749.830078 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