ACCESSION: MSBNK-NAIST-KNA00272
RECORD_TITLE: Taurine; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.17, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
COMMENT: [Spectral] Taurine (exact mass = 125.01466) and L-Glutamate (exact mass = 147.05316) 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: Taurine
CH$NAME: 2-Aminoethanesulfonic acid
CH$NAME: Aminoethylsulfonic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C2H7NO3S
CH$EXACT_MASS: 125.01466
CH$SMILES: NCCS(O)(=O)=O
CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
CH$LINK: CAS
107-35-7
CH$LINK: CHEBI
15891
CH$LINK: KEGG
C00245
CH$LINK: NIKKAJI
J5.056C
CH$LINK: PUBCHEM 3544
CH$LINK: INCHIKEY
XOAAWQZATWQOTB-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3021304
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 4.754543 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 126.022102
PK$SPLASH: splash10-004i-0920000000-1bb92af6fd96df67d8a2
PK$NUM_PEAK: 322
PK$PEAK: m/z int. rel.int.
100.112037 158582.859375 16
101.096275 11444.612305 1
102.033943 55816.191406 5
102.054971 28402.308594 3
103.001301 22604.521484 2
107.070205 10159.857422 1
108.011366 39968.121094 4
110.020182 40852.796875 4
110.980937 5214.980469 1
110.987563 23521.939453 2
111.020256 14991.750000 1
112.006708 9183.464844 1
112.050606 10660.401367 1
113.963604 16526.988281 2
115.525791 23536.957031 2
119.992846 15234.692383 1
120.065872 8163.513184 1
122.964377 6974.481445 1
123.055601 19201.875000 2
123.515063 164941.515625 16
124.016745 5342.808105 1
125.612833 8157.645020 1
125.881841 11529.938477 1
125.905321 5794.053223 1
125.948294 16000.705078 2
125.951231 5893.404297 1
125.975531 11101.379883 1
125.997433 58638.328125 6
126.000105 5228.117188 1
126.003845 6106.023926 1
126.005448 5692.825195 1
126.007853 6495.433105 1
126.008921 5425.397461 1
126.009456 5712.942383 1
126.011593 14239.590820 1
126.012662 9602.099609 1
126.013731 9782.979492 1
126.014532 14124.270508 1
126.015334 35419.359375 3
126.016670 6883.035645 1
126.018006 42960.773438 4
126.019876 177936.015625 17
126.020678 206537.984375 20
126.022014 10199525.000000 999
126.024419 169501.453125 17
126.025755 29434.220703 3
126.026557 34975.929688 3
126.027358 19419.476563 2
126.027893 14764.800781 1
126.028695 24871.544922 2
126.030565 5584.267578 1
126.031100 8642.564453 1
126.031634 5711.405762 1
126.032169 10493.152344 1
126.032971 10735.832031 1
126.033772 7414.844238 1
126.034307 6002.044434 1
126.035910 5478.834473 1
126.038583 7501.522461 1
126.040187 6793.899414 1
126.044998 5209.524902 1
126.046602 60612.234375 6
126.068790 12022.782227 1
126.093124 6613.725098 1
126.096066 17493.990234 2
126.162421 12729.587891 1
126.433466 8103.920410 1
127.018732 12154.504883 1
127.021166 37280.050781 4
127.025222 182376.171875 18
128.015557 6250.707520 1
128.017746 379812.343750 37
128.019935 5439.326660 1
128.025680 31113.814453 3
128.106709 24076.218750 2
129.127203 29852.994141 3
130.007768 14911.640625 1
130.050058 202744.890625 20
130.158817 6149.870605 1
130.491827 10716.721680 1
130.503090 37054.230469 4
131.002381 14414.570313 1
131.498561 12124.631836 1
131.499416 15354.237305 2
131.500840 810004.375000 79
131.502264 19579.339844 2
131.503403 13018.643555 1
132.002435 42928.011719 4
132.498552 17724.712891 2
132.500856 37192.386719 4
132.519872 11808.021484 1
133.079206 33181.515625 3
133.498629 7222.320313 1
134.986925 7616.027832 1
135.504745 24478.927734 2
136.061816 7500.022461 1
137.132609 107186.546875 10
139.522971 15726.518555 2
139.982321 14315.666016 1
140.506210 41658.578125 4
141.958810 125509.585938 12
143.048712 188253.828125 18
144.028049 15666.037109 2
144.995710 35903.257813 4
147.966432 6705.945313 1
148.001455 6995.148926 1
148.004516 323582.156250 32
148.007237 5298.671875 1
148.029007 21822.216797 2
148.051802 13460.328125 1
148.055204 16613.839844 2
148.057586 70123.429688 7
148.060649 4341897.500000 425
148.063371 66859.734375 7
148.065413 10569.695313 1
148.066094 14616.191406 1
148.067115 7361.201660 1
148.067795 5213.212402 1
148.068816 9708.784180 1
148.069837 9876.433594 1
148.091621 22938.371094 2
148.119878 6149.113281 1
148.154615 8938.921875 1
149.023248 239897.609375 23
149.063803 202259.390625 20
149.999429 5858.080566 1
150.026498 11188.054688 1
150.064339 12815.865234 1
151.096379 25714.990234 3
151.972293 6588.738770 1
152.014058 43480.140625 4
152.981573 34274.734375 3
153.014102 7716.267090 1
154.000941 5363.669922 1
154.990068 6522.567383 1
155.143256 71305.351563 7
156.985238 6417.338867 1
157.520106 13075.729492 1
158.001052 7765.033691 1
158.002927 311062.062500 30
158.096379 59356.382813 6
158.513980 6829.304199 1
158.961247 29877.828125 3
159.112778 7588.442871 1
159.969195 5739.377930 1
161.003737 18222.109375 2
163.133065 263541.843750 26
163.977759 8837.088867 1
165.508635 58855.867188 6
167.034135 37483.597656 4
167.048408 12930.288086 1
167.976768 7498.994629 1
168.123257 5169.885254 1
170.096704 85468.945313 8
171.080210 100097.476563 10
171.138553 43253.152344 4
171.145742 16757.451172 2
171.149548 1241347.000000 122
171.151663 24168.193359 2
171.152932 16449.697266 2
171.188464 6641.340332 1
172.152879 75168.156250 7
172.497271 13620.658203 1
172.991301 8337.976563 1
173.078577 5926.505371 1
173.495226 306068.031250 30
173.996154 11186.784180 1
174.124112 7732.540527 1
174.128018 508379.937500 50
174.130188 9829.725586 1
174.131490 7467.333008 1
174.492724 9174.020508 1
174.494901 6447.221680 1
175.089843 19057.218750 2
175.130986 32423.257813 3
175.480406 15633.985352 2
177.498961 11236.078125 1
178.035287 11588.756836 1
179.063653 100658.882813 10
180.159404 14817.983398 1
181.517193 14087.774414 1
182.985263 162151.828125 16
185.114144 9110.750977 1
186.184865 18956.964844 2
186.955984 43193.968750 4
187.126544 340747.250000 33
188.129475 10082.111328 1
189.121821 6713.858398 1
190.993035 12980.618164 1
194.117473 5415.398926 1
195.122625 22190.191406 2
195.985746 21096.294922 2
199.028604 9275.527344 1
199.180373 181270.140625 18
200.183956 6347.955566 1
200.508550 90906.328125 9
207.502535 21485.880859 2
208.190213 19717.007813 2
209.513414 9787.863281 1
213.995303 6005.652832 1
214.984999 11494.771484 1
215.488995 61858.375000 6
216.207181 6963.244629 1
217.104686 5427.356934 1
219.493390 8436.035156 1
220.111991 37641.808594 4
220.967545 62351.980469 6
220.970647 6657.985352 1
223.063867 204026.656250 20
224.127985 9317.795898 1
225.060006 6575.806641 1
226.159014 9952.862305 1
233.174638 57939.015625 6
237.012477 120057.484375 12
237.969926 10510.552734 1
240.179785 9835.278320 1
246.985514 9730.870117 1
250.201459 7517.400391 1
250.967942 14433.768555 1
251.018264 8744.929688 1
251.025025 11336.386719 1
251.031035 44810.394531 4
251.037045 3629973.500000 356
251.040802 56806.605469 6
251.043056 40372.312500 4
251.047564 7384.919922 1
251.049818 9860.047852 1
251.055828 5557.162598 1
251.057331 6852.323242 1
251.106178 13948.409180 1
252.036217 23886.605469 2
252.039996 85136.406250 8
253.032242 235890.015625 23
253.040605 13556.616211 1
261.993464 9373.805664 1
263.015313 35107.664063 3
265.965354 10632.921875 1
270.009819 11839.759766 1
273.018151 22226.927734 2
273.068431 6946.284180 1
273.076102 584631.875000 57
273.082921 6633.171387 1
274.077811 11654.202148 1
274.993717 22470.408203 2
275.069531 5485.949707 1
277.200773 25024.832031 2
277.492164 5917.028320 1
277.995764 28736.796875 3
277.999266 6412.917480 1
279.158552 35730.820313 3
279.162076 5179.504395 1
281.999226 6591.658691 1
282.221186 32729.398438 3
283.224159 5361.088867 1
294.226753 10919.904297 1
299.181639 8985.810547 1
303.947220 12714.452148 1
304.955633 20740.123047 2
312.962934 10111.054688 1
320.999557 15636.250000 2
321.003903 5269.081055 1
321.226716 5992.826172 1
322.257928 11522.032227 1
325.522378 16488.089844 2
340.501675 12415.334961 1
345.981074 13766.225586 1
376.040405 5258.868164 1
376.051424 732611.312500 72
376.058311 9365.296875 1
376.063821 6928.530273 1
377.053429 17564.720703 2
378.045560 43389.492188 4
378.052502 7404.519531 1
388.028571 7456.984863 1
391.271198 8798.248047 1
391.284356 866639.187500 85
391.296052 8557.737305 1
392.287721 137358.359375 13
392.293592 7080.428223 1
393.077002 11766.210938 1
393.290531 7185.436523 1
395.022840 7303.222168 1
398.032539 25159.101563 2
398.088043 50661.207031 5
398.095544 6757.632813 1
402.506726 5231.926270 1
403.009019 43135.253906 4
403.015131 5147.458984 1
413.263556 5785.682617 1
426.356690 26737.748047 3
427.361164 7939.195801 1
427.376183 12020.194336 1
429.969597 28140.628906 3
436.341219 55275.230469 5
436.348105 6227.516602 1
437.343196 8195.412109 1
437.976163 5420.928711 1
464.371917 6857.377441 1
475.379199 10222.002930 1
490.386985 5145.007324 1
491.951669 8936.730469 1
496.509063 7103.092285 1
501.066518 320513.656250 31
502.067974 14640.682617 1
503.059648 23905.201172 2
523.044993 6970.068359 1
523.103744 56406.128906 6
524.108562 5721.057617 1
537.957140 18707.062500 2
538.336782 41170.199219 4
539.338511 13577.249023 1
616.968906 14341.840820 1
626.079550 80971.109375 8
627.080884 6520.362793 1
628.072730 10378.482422 1
648.115012 12583.831055 1
741.982912 5381.063965 1
751.094560 33248.636719 3
753.089240 6261.210938 1
773.078627 6288.564453 1
773.131411 6964.796875 1
1321.992409 5563.503418 1
//
