MassBank Record: KNA00021



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

ACCESSION: KNA00021
RECORD_TITLE: L-(-)-Proline; LC-ESI-ITFT; MS; POS
DATE: 2016.01.19 (2009.11.17, 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$NAME: L-Proline CH$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$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N
AC$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 0.1%formate-water / 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 //