ACCESSION: MSBNK-NAIST-KNA00021
RECORD_TITLE: L-(-)-Proline; 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
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 5.186847 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 116.070313
PK$SPLASH: splash10-014i-0930000000-7c1c4eac210474394f54
PK$NUM_PEAK: 98
PK$PEAK: m/z int. rel.int.
104.070259 4352185.500000 26
104.071262 152709.390625 1
104.072064 97775.468750 1
112.050382 310586.531250 2
115.708478 132762.156250 1
115.948413 204018.812500 1
116.005032 282944.562500 2
116.029580 197151.625000 1
116.048468 683061.562500 4
116.054608 88792.898438 1
116.056497 122160.453125 1
116.057914 91066.593750 1
116.059331 202293.750000 1
116.060040 106730.539063 1
116.060748 120715.734375 1
116.062401 273535.687500 2
116.063110 176636.750000 1
116.063818 332399.593750 2
116.064763 190763.125000 1
116.065472 260109.593750 2
116.066653 1278845.750000 8
116.068306 3324180.750000 20
116.070432 167181840.000000 999
116.072085 3400809.750000 20
116.073739 898562.500000 5
116.074211 891742.625000 5
116.074920 398668.500000 2
116.075865 240999.343750 1
116.076337 164646.625000 1
116.077282 253337.296875 2
116.077754 244207.515625 1
116.078463 145348.171875 1
116.079172 109549.937500 1
116.079644 112259.757813 1
116.081061 256518.062500 2
116.082479 117054.710938 1
116.083896 153532.078125 1
116.085786 86381.617188 1
116.092165 690387.187500 4
116.111069 213995.234375 1
116.135650 327966.062500 2
116.192407 238796.515625 1
116.200924 84997.492188 1
116.433849 139517.781250 1
117.066950 146401.593750 1
117.071496 157156.843750 1
117.073410 8737703.000000 52
117.074607 318664.531250 2
117.075085 220928.906250 1
118.073934 289317.937500 2
118.074903 84400.125000 1
126.021212 84228.554688 1
138.052032 437673.312500 3
171.148702 235812.890625 1
219.133283 117317.375000 1
223.063237 235632.953125 1
227.113443 343350.468750 2
231.071815 188439.343750 1
231.110964 85385.164063 1
231.114946 102931.250000 1
231.122910 388116.281250 2
231.128220 1005107.750000 6
231.133530 69235960.000000 414
231.138839 1018617.875000 6
231.142158 284322.187500 2
231.144150 250203.500000 1
231.146141 135404.437500 1
231.152779 87387.828125 1
231.194605 196648.390625 1
232.131011 240043.921875 1
232.136355 7047777.500000 42
232.142368 94288.703125 1
233.136981 215172.343750 1
241.084374 2493266.250000 15
253.115130 120501.468750 1
257.079090 221404.781250 1
286.211398 213508.015625 1
307.637802 95034.750000 1
346.195111 157712.468750 1
356.146608 171980.406250 1
365.168076 96441.882813 1
368.177224 273872.906250 2
391.282894 370441.406250 2
400.115090 199953.687500 1
461.257599 927210.187500 6
462.260299 123788.289063 1
471.209431 412447.500000 2
483.239766 114547.453125 1
485.216191 263722.656250 2
506.344923 1219079.000000 7
507.349301 354346.562500 2
514.169166 164831.593750 1
515.177049 177870.734375 1
523.185108 98708.101563 1
576.320609 160708.515625 1
715.342750 138863.156250 1
744.294117 172525.796875 1
745.300018 123928.289063 1
//
