ACCESSION: MSBNK-NAIST-KNA00033
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-Threonine (exact mass = 119.05824) and 4-Hydroxy-L-proline (exact mass = 131.05824) 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 4.774090 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.065445
PK$SPLASH: splash10-001i-0910000000-3db15ccd0e35f4d28cff
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
100.112037 46552.460938 1
102.054776 519907.968750 12
110.019964 23981.810547 1
116.034302 28901.816406 1
120.042765 58997.902344 1
120.054193 22184.785156 1
120.060405 22078.654297 1
120.061896 62642.976563 1
120.063884 176160.812500 4
120.065623 10687973.000000 247
120.067363 199136.062500 5
120.069351 52293.703125 1
120.070345 38053.203125 1
120.088240 55724.699219 1
121.068844 354178.625000 8
122.069659 35109.828125 1
123.514544 43976.230469 1
125.997433 30279.039063 1
126.018006 26837.984375 1
126.020143 95839.320313 2
126.022014 5663825.000000 131
126.024152 101912.406250 2
126.026022 26588.068359 1
126.046602 29450.556641 1
127.025222 48999.253906 1
128.017746 163041.015625 4
131.501409 205550.828125 5
131.626255 36988.429688 1
131.918542 49564.617188 1
131.986395 58136.492188 1
131.989545 21688.330078 1
132.016473 53482.179688 1
132.027361 22567.841797 1
132.039110 226986.421875 5
132.041116 24053.093750 1
132.041976 21849.765625 1
132.042549 23496.267578 1
132.045129 29559.228516 1
132.046275 29830.253906 1
132.047995 40734.242188 1
132.049714 22105.359375 1
132.050861 33513.351563 1
132.052581 91329.265625 2
132.054300 39503.605469 1
132.054874 22489.412109 1
132.055447 34500.148438 1
132.057167 63219.046875 1
132.058313 66786.367188 2
132.059460 86345.820313 2
132.061180 220454.953125 5
132.063473 711873.812500 16
132.065480 43310096.000000 999
132.067773 797639.187500 18
132.069780 208286.734375 5
132.070927 160644.343750 4
132.072073 68718.460938 2
132.073794 67647.070313 2
132.074940 45028.976563 1
132.076087 29946.134766 1
132.077234 45674.710938 1
132.078954 84083.101563 2
132.080675 25505.638672 1
132.082682 40185.648438 1
132.085262 44096.472656 1
132.088703 23265.595703 1
132.091857 227651.953125 5
132.114514 53064.816406 1
132.141480 22222.726563 1
132.144636 66913.804688 2
132.212377 55877.554688 1
132.224150 22894.638672 1
132.506906 36501.621094 1
133.060649 251044.703125 6
133.066158 29272.468750 1
133.068477 2030877.500000 47
133.070797 37409.250000 1
134.044535 1050801.250000 24
134.046587 26390.023438 1
134.069162 140788.734375 3
137.132305 43421.652344 1
141.958171 39048.988281 1
143.048389 57161.996094 1
148.003496 100255.179688 2
149.023248 123547.750000 3
155.142891 41141.949219 1
158.002552 104924.679688 2
163.132671 85730.921875 2
170.096285 23688.371094 1
171.149125 1168550.375000 27
172.152025 51839.230469 1
173.494363 38623.828125 1
174.127584 396356.531250 9
179.063200 49513.589844 1
182.984796 56802.871094 1
186.955984 27539.814453 1
187.126060 113504.414063 3
199.179842 110506.023438 3
223.063237 277086.062500 6
224.062720 23131.017578 1
233.173966 24742.138672 1
237.011099 37399.722656 1
245.075039 35071.542969 1
245.080111 3254082.250000 75
245.085909 45366.460938 1
246.083265 112922.679688 3
247.074984 34920.714844 1
251.037045 1440410.125000 33
253.031482 35847.683594 1
257.075197 55926.058594 1
257.080647 4563978.500000 105
257.086875 58540.382813 1
258.074644 31545.312500 1
258.082475 179804.312500 4
259.059453 475180.562500 11
259.075206 95784.085938 2
263.123308 296022.187500 7
279.157671 37991.222656 1
282.220291 33253.878906 1
302.206154 44364.074219 1
320.998471 24031.414063 1
370.094182 249358.718750 6
376.050047 137241.781250 3
382.094411 342276.062500 8
384.072887 36040.894531 1
384.088527 22662.363281 1
391.284356 1077816.750000 25
392.286254 177353.437500 4
426.355027 28666.435547 1
436.339497 40143.933594 1
495.107749 376362.593750 9
497.103074 32836.671875 1
501.064400 36556.253906 1
507.107633 686837.125000 16
508.112119 27072.369141 1
509.087047 69621.585938 2
509.102235 38395.199219 1
510.339056 32763.558594 1
513.151063 40481.058594 1
522.340752 551214.937500 13
523.343371 103534.445313 2
620.121606 89995.265625 2
632.123772 144443.281250 3
634.115745 27294.296875 1
745.138630 52354.292969 1
757.137927 67639.531250 2
882.153061 40610.703125 1
1007.166820 22687.697266 1
//
