MassBank Record: KNA00404



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

ACCESSION: KNA00404
RECORD_TITLE: Hypotaurine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.18, 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

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$CHROMATOGRAPHY: RETENTION_TIME 4.783248 min AC$CHROMATOGRAPHY: SOLVENT 0.1%formate-water / 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 126.022133
PK$SPLASH: splash10-004i-0920000000-6d41e371c3e1aa8b5280 PK$NUM_PEAK: 281 PK$PEAK: m/z int. rel.int. 100.112037 166351.078125 18 101.096083 14132.759766 2 102.033943 86138.406250 9 102.091396 8424.106445 1 103.001301 17891.781250 2 107.070414 7270.613770 1 108.011578 32840.628906 4 109.966798 5515.223633 1 110.006887 9518.015625 1 110.021054 16869.925781 2 110.021926 7494.670898 1 110.023452 21462.763672 2 110.024106 9203.712891 1 110.025414 36302.011719 4 110.026940 3004487.750000 330 110.028248 32230.269531 4 110.028684 49519.128906 5 110.029556 12846.583984 1 110.030646 19322.314453 2 110.031736 6763.179199 1 110.032390 4607.223633 1 110.047216 10030.411133 1 110.087349 5596.796875 1 110.987342 18625.326172 2 111.020036 12328.296875 1 111.026222 7366.720703 1 111.030200 32541.906250 4 112.006484 6976.024902 1 112.022607 61601.648438 7 113.059707 6709.338867 1 113.963604 7729.575684 1 115.111773 4603.863770 1 115.525791 86169.890625 9 123.055601 14466.276367 2 123.515063 191175.140625 21 124.513092 6447.057617 1 125.612567 7711.925293 1 125.885843 8752.621094 1 125.948294 14276.524414 2 125.976599 12092.212891 1 125.997433 32157.013672 4 126.003044 5342.263184 1 126.007853 5263.198730 1 126.008654 4591.166016 1 126.009456 5428.369141 1 126.011593 5279.657227 1 126.012395 15483.035156 2 126.013731 17054.978516 2 126.015868 22609.343750 2 126.017739 61532.179688 7 126.018540 24903.742188 3 126.020143 110142.687500 12 126.022014 9091607.000000 999 126.024152 148698.468750 16 126.025221 37027.121094 4 126.026557 58820.492188 6 126.027893 20124.738281 2 126.028962 13041.181641 1 126.029496 7496.897949 1 126.030031 13903.510742 2 126.031100 13084.515625 1 126.031902 13898.802734 2 126.033238 4941.883301 1 126.034841 6170.324219 1 126.035376 6144.550781 1 126.037514 6318.975098 1 126.038583 5022.518555 1 126.046869 31114.988281 3 126.067721 11588.264648 1 126.093124 5638.330566 1 126.096066 15176.624023 2 126.158673 10283.720703 1 126.433734 6254.638672 1 127.018732 9875.960938 1 127.021166 39764.722656 4 127.025222 145489.656250 16 128.016378 5816.753418 1 128.017746 333892.062500 37 128.019935 5366.799316 1 128.025680 19717.242188 2 128.106709 17929.757813 2 129.127203 22417.439453 2 130.491827 5070.797363 1 130.502808 5048.685547 1 131.002381 12221.174805 1 131.499416 5286.063965 1 131.500840 359838.468750 40 131.502549 4992.672852 1 132.002435 8611.126953 1 132.065480 15996.608398 2 132.498840 5795.891113 1 132.501144 12134.552734 1 132.519872 18993.662109 2 133.079496 26337.798828 3 133.097186 31020.599609 3 133.498629 5577.015625 1 135.504745 23118.800781 3 136.021654 7223.545898 1 136.061816 14276.692383 2 137.132609 117501.039063 13 139.982008 18262.888672 2 140.505895 10735.775391 1 141.958490 42620.519531 5 143.048712 157783.500000 17 144.028049 9766.382813 1 144.995710 22936.871094 3 148.001455 5482.498047 1 148.004176 438015.062500 48 148.006557 6134.729492 1 149.023248 126183.187500 14 151.096379 11069.775391 1 152.014058 16147.528320 2 152.981573 9836.228516 1 155.143256 97017.296875 11 156.985609 10442.647461 1 157.520106 35442.140625 4 158.002927 66629.648438 7 158.096379 48427.421875 5 158.961247 16172.163086 2 159.112778 7140.523438 1 163.133065 327467.875000 36 163.977759 9494.599609 1 164.136521 4971.312012 1 165.508635 73338.164063 8 167.033727 9524.749023 1 167.048408 14434.007813 2 167.977179 5620.854492 1 170.096704 89181.789063 10 171.079788 40524.500000 4 171.138553 45443.000000 5 171.142782 6796.385742 1 171.146165 13431.496094 1 171.149548 1333763.000000 147 171.152932 16207.725586 2 171.156738 7705.165527 1 172.152452 95956.078125 11 172.996459 6250.963867 1 173.078147 6917.607910 1 173.494795 107892.570313 12 174.124546 6303.353516 1 174.125848 9796.406250 1 174.128018 542158.500000 60 174.131490 6445.439453 1 174.493159 5667.584473 1 175.089843 22184.435547 2 175.119167 48384.203125 5 175.130986 30847.005859 3 176.102910 5819.345215 1 177.069150 38438.898438 4 177.498961 9719.170898 1 178.035287 15296.608398 2 179.063653 105560.593750 12 180.159404 26309.769531 3 182.985263 71183.375000 8 185.114144 10623.513672 1 186.185345 24346.705078 3 186.955984 16600.250000 2 187.126544 436692.187500 48 187.130412 5797.276855 1 188.129475 17147.900391 2 189.121821 7324.341309 1 190.993035 15426.541992 2 194.117473 9190.234375 1 195.122625 15618.302734 2 199.180373 184778.562500 20 199.514238 4884.584473 1 200.508014 6180.434082 1 207.027405 5409.974121 1 207.502535 12851.021484 1 207.984401 6774.364258 1 208.190213 13326.359375 1 215.488995 17871.820313 2 216.206580 5668.689453 1 217.104686 8105.177246 1 219.046304 10424.220703 1 220.111991 45874.718750 5 220.967545 20825.576172 2 221.114659 6131.235352 1 222.112313 5000.659668 1 223.063867 102237.250000 11 224.127351 4834.226563 1 226.159014 11198.077148 1 228.231451 9035.266602 1 233.174638 51852.371094 6 235.031099 4837.765137 1 235.036543 12172.985352 1 235.038585 17049.166016 2 235.041988 1156740.250000 127 235.046072 10524.146484 1 235.047434 13517.188477 1 235.053560 5611.687988 1 236.045039 21670.474609 2 236.938060 6491.679199 1 237.011788 7626.104980 1 237.037291 57618.523438 6 237.969926 5880.525879 1 244.238013 4707.333984 1 246.985514 5538.940918 1 250.967191 5445.691406 1 251.019767 4613.509766 1 251.025025 12473.660156 1 251.027279 5262.339355 1 251.031035 24566.708984 3 251.037045 2592642.000000 285 251.043056 28965.750000 3 251.046061 8170.285645 1 251.049818 11734.746094 1 251.106178 5699.574707 1 252.035461 16984.613281 2 252.039996 50885.093750 6 253.032242 161424.343750 18 253.039845 5592.516113 1 255.045935 19314.628906 2 255.155987 5303.769531 1 262.020700 8064.453613 1 263.015313 4790.494629 1 270.002276 5743.508301 1 270.008981 9788.164063 1 272.151942 11503.222656 1 273.018151 26043.814453 3 273.021559 5113.100586 1 277.002123 6256.254395 1 277.199902 13680.258789 2 277.995764 7464.091797 1 279.158552 23731.443359 3 282.221186 36291.699219 4 282.224768 6042.143555 1 294.226753 5491.162109 1 299.181639 11054.625977 1 303.946219 4562.505371 1 304.954627 5897.884766 1 312.962934 8602.874023 1 315.946760 4803.416016 1 321.225628 5224.459961 1 322.259021 5379.636230 1 332.515447 4918.847656 1 338.252048 5339.918457 1 340.502862 4954.631836 1 342.191999 4762.591797 1 343.208159 6842.749512 1 345.981074 7504.162109 1 360.055600 146216.046875 16 362.051191 9127.625000 1 370.982012 4616.625000 1 376.051424 412850.687500 45 377.053429 6198.495605 1 378.045560 23549.599609 3 391.277046 9399.281250 1 391.284356 678807.875000 75 391.293128 4588.287109 1 391.296052 6534.289063 1 392.286254 102907.210938 11 392.293592 6608.303711 1 393.289058 6797.609375 1 395.022840 5710.254883 1 398.031039 15701.782227 2 403.009019 8284.956055 1 403.015131 5498.986328 1 404.024099 28376.224609 3 413.265143 10353.657227 1 426.356690 9917.807617 1 427.376183 6718.569824 1 429.969597 11196.965820 1 436.341219 18572.718750 2 437.343196 7373.466797 1 437.976163 5133.102051 1 473.986396 6443.233398 1 485.070869 71291.656250 8 487.064641 7855.653809 1 500.302595 99399.476563 11 501.064400 115204.460938 13 501.303881 14396.406250 2 501.312361 6309.038086 1 502.067974 6317.252930 1 503.059648 15365.871094 2 523.047253 5652.467773 1 529.038411 13957.450195 2 610.082882 21966.275391 2 626.076591 22127.119141 2 735.098467 13196.819336 1 751.094560 12594.818359 1 //