ACCESSION: MSBNK-NAIST-KNA00455
RECORD_TITLE: L-(-)-Proline; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (Created 2009.11.18, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: L-Proline
CH$NAME: 2-Pyrrolidinecarboxylic acid
CH$NAME: L-(-)-Proline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO2
CH$EXACT_MASS: 115.06333
CH$SMILES: OC(=O)C([H])(C1)NCC1
CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
CH$LINK: CAS
147-85-3
CH$LINK: CHEBI
17203
CH$LINK: KEGG
C00148
CH$LINK: KNAPSACK
C00001388
CH$LINK: NIKKAJI
J9.117K
CH$LINK: PUBCHEM 3448
CH$LINK: INCHIKEY
ONIBWKKTOPOVIA-BYPYZUCNSA-N
CH$LINK: COMPTOX
DTXSID5044021
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 5.178638 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 116.070488
PK$SPLASH: splash10-014i-0900000000-6bc9b4e775be37fa18d9
PK$NUM_PEAK: 116
PK$PEAK: m/z int. rel.int.
100.111848 96924.812500 2
102.033553 112137.414063 2
110.019746 34357.316406 1
115.708478 44766.667969 1
115.939924 27382.021484 1
115.948413 65087.585938 1
116.005268 86262.437500 2
116.007864 28023.056641 1
116.029816 64475.593750 1
116.048704 282247.156250 5
116.051302 44798.128906 1
116.052247 38197.042969 1
116.054608 28153.318359 1
116.055553 32546.412109 1
116.057442 31628.806641 1
116.058859 53871.980469 1
116.059804 99050.304688 2
116.061221 38470.238281 1
116.062638 39667.125000 1
116.063110 28511.220703 1
116.063818 71733.351563 1
116.064527 113765.695313 2
116.064999 82038.023438 2
116.066416 351955.406250 6
116.067125 196179.125000 4
116.068306 441102.531250 8
116.069251 428954.062500 8
116.070432 54160388.000000 999
116.071849 294891.593750 5
116.072321 601107.687500 11
116.073266 151952.500000 3
116.074211 316276.000000 6
116.075628 69769.859375 1
116.076337 104769.343750 2
116.076809 107226.304688 2
116.078227 33096.093750 1
116.079408 31137.748047 1
116.080353 47160.003906 1
116.081298 99377.445313 2
116.082479 30939.490234 1
116.083188 28997.263672 1
116.083896 30729.865234 1
116.085314 31232.048828 1
116.089330 31586.880859 1
116.092165 274409.750000 5
116.111069 62051.812500 1
116.133050 31843.341797 1
116.135887 97179.359375 2
116.192643 62189.085938 1
116.201160 32734.892578 1
116.434086 39512.550781 1
117.067190 66157.382813 1
117.071496 29942.494141 1
117.073650 3217765.500000 59
118.074176 115722.625000 2
118.076358 27198.429688 1
130.007488 36404.375000 1
137.132305 77799.734375 1
138.052339 379312.906250 7
139.981695 31619.431641 1
141.958171 110545.687500 2
149.022904 131676.906250 2
155.142891 52029.542969 1
158.002552 887465.125000 16
158.096003 38403.988281 1
158.960868 100678.734375 2
163.132278 133401.250000 2
170.096285 45407.558594 1
171.137707 37248.429688 1
171.149125 1240209.250000 23
172.152025 41524.421875 1
174.127584 487396.031250 9
175.130986 34993.183594 1
179.063200 89557.132813 2
182.984796 131918.796875 2
186.955501 70388.500000 1
186.999447 50290.027344 1
187.126060 274332.531250 5
190.992536 28054.585938 1
199.029134 53986.613281 1
199.179842 140809.937500 3
208.190213 38193.367188 1
223.063237 95476.296875 2
231.128220 41202.566406 1
231.133530 4719553.500000 87
231.138839 40056.746094 1
232.137023 323931.625000 6
233.173966 63988.320313 1
247.013376 39922.777344 1
249.503233 43667.156250 1
253.115130 63444.281250 1
256.963122 27731.882813 1
278.196360 27121.726563 1
279.158552 45378.468750 1
286.212313 384266.562500 7
307.637802 30293.837891 1
365.170712 34224.042969 1
368.178558 175603.312500 3
391.282894 728344.125000 13
392.262774 39515.730469 1
392.286254 121007.046875 2
394.221780 27853.511719 1
426.356690 41218.765625 1
436.339497 42448.179688 1
483.241772 85912.085938 2
485.216191 213559.062500 4
497.998190 69759.039063 1
506.347075 729265.812500 13
507.349301 161942.312500 3
508.352341 32065.427734 1
514.169166 32582.548828 1
516.008516 68432.367188 1
600.280409 63310.148438 1
715.342750 72633.867188 1
716.348456 30793.998047 1
744.297952 34211.179688 1
//
