ACCESSION: MSBNK-NAIST-KNA00296
RECORD_TITLE: 4-Hydroxy-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$NAME: 4-Hydroxy-L-proline
CH$NAME: L-Hydroxyproline
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C5H9NO3
CH$EXACT_MASS: 131.05824
CH$SMILES: OC(C1)CC(N1)C(O)=O
CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3?,4-/m0/s1
CH$LINK: CAS
51-35-4
CH$LINK: CHEBI
18240
CH$LINK: KEGG
C01015
CH$LINK: KNAPSACK
C00001370
CH$LINK: NIKKAJI
J148.015D
CH$LINK: PUBCHEM 4260
CH$LINK: INCHIKEY
PMMYEEVYMWASQN-BKLSDQPFSA-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 4.809180 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 132.065231
PK$SPLASH: splash10-001i-0900000000-24da2762733feb193bd1
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
100.111848 118504.898438 2
102.033553 88931.093750 2
110.019746 40012.527344 1
131.625970 41079.953125 1
131.917683 49124.117188 1
131.986108 67400.382813 1
131.989259 27393.945313 1
132.015900 60408.382813 1
132.031659 29666.976563 1
132.032806 24452.416016 1
132.037391 25432.603516 1
132.038824 244095.812500 5
132.041976 26019.884766 1
132.047708 34513.121094 1
132.048281 31201.904297 1
132.050574 29316.230469 1
132.051721 34344.480469 1
132.052294 33369.476563 1
132.053727 45949.093750 1
132.054587 64239.953125 1
132.055160 51995.117188 1
132.056307 32840.867188 1
132.056880 40838.351563 1
132.058027 87660.203125 2
132.060320 247785.328125 5
132.062613 406799.093750 8
132.065193 47942348.000000 999
132.067487 463924.218750 10
132.070067 256280.953125 5
132.071213 82125.828125 2
132.072360 106941.820313 2
132.073220 24672.228516 1
132.074940 52668.695313 1
132.076374 82356.929688 2
132.078381 30996.017578 1
132.079241 36569.808594 1
132.081821 24958.931641 1
132.082682 31768.787109 1
132.090137 26330.062500 1
132.091571 247800.000000 5
132.093004 27285.371094 1
132.098166 26380.314453 1
132.099313 30367.742188 1
132.114514 62483.945313 1
132.141193 28266.994141 1
132.144636 75820.671875 2
132.213238 53115.589844 1
132.506618 39660.816406 1
133.061809 43802.476563 1
133.068187 2200067.500000 46
134.068869 118938.453125 2
137.132002 46128.812500 1
139.981695 47785.699219 1
141.958171 217415.343750 5
149.022904 163713.828125 3
155.142526 26176.654297 1
158.002552 567532.750000 12
158.096003 46109.394531 1
158.960868 58007.269531 1
163.132671 123753.539063 3
170.095866 32288.755859 1
171.149125 1245203.750000 26
172.152025 36003.101563 1
174.127584 428334.968750 9
179.063200 38668.539063 1
182.984796 394015.125000 8
186.955501 38893.976563 1
187.126060 177183.765625 4
199.028604 26163.287109 1
199.179842 124376.890625 3
223.063237 76268.203125 2
233.173293 24359.152344 1
263.123308 728050.125000 15
264.125833 31244.013672 1
302.206154 27518.330078 1
391.282894 537593.375000 11
392.286254 91006.062500 2
522.340752 495817.125000 10
523.343371 81752.781250 2
//
