ACCESSION: MSBNK-NAIST-KNA00728
RECORD_TITLE: L-Homoserine; LC-ESI-ITFT; MS; NEG
DATE: 2016.01.19 (Created 2009.11.19, modified 2011.08.03)
AUTHORS: Takahashi H, Kanaya S, Ogasawara N, Graduate School of Information Science, NAIST
LICENSE: CC BY-SA
CH$NAME: L-Homoserine
CH$NAME: 2-Amino-4-hydroxybutyric acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C4H9NO3
CH$EXACT_MASS: 119.05824
CH$SMILES: OCC[C@H](N)C(O)=O
CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
CH$LINK: CAS
672-15-1
CH$LINK: CHEBI
15699
CH$LINK: KEGG
C00263
CH$LINK: KNAPSACK
C00001366
CH$LINK: NIKKAJI
J9.199E
CH$LINK: PUBCHEM 3561
CH$LINK: INCHIKEY
UKAUYVFTDYCKQA-VKHMYHEASA-N
CH$LINK: COMPTOX
DTXSID5075159
AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 4.657770 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile
MS$FOCUSED_ION: BASE_PEAK 118.051132
PK$SPLASH: splash10-014i-0891100000-9741f4de33403c1154ad
PK$NUM_PEAK: 498
PK$PEAK: m/z int. rel.int.
100.040280 1345.088379 2
100.623754 782.334839 1
100.742284 759.802368 1
101.628195 759.227539 1
102.711442 921.343384 1
102.920423 760.107422 1
103.123118 684.995361 1
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103.363132 746.242065 1
103.920096 2237.114258 4
104.660372 702.306030 1
104.802119 738.463989 1
106.526200 728.437744 1
107.491986 747.512451 1
108.020738 823.509644 1
109.490433 810.619385 1
109.969933 777.257080 1
110.649797 723.147827 1
111.482839 765.894531 1
112.983832 1575.819702 3
112.985421 45620.796875 74
112.986782 1516.286377 2
112.987463 1605.563110 3
112.998809 794.490845 1
113.098502 866.165649 1
114.120462 858.428345 1
114.951622 12101.360352 20
115.233654 748.902710 1
115.530801 806.777100 1
115.790954 789.763672 1
115.851712 667.052124 1
116.510150 722.847534 1
117.925229 792.185303 1
117.984285 1409.641113 2
118.028848 3805.286865 6
118.034421 877.325317 1
118.040720 694.109497 1
118.041932 1683.062012 3
118.042659 1835.950684 3
118.045082 4629.644531 8
118.047020 10906.145508 18
118.049201 21247.134766 35
118.051140 613809.437500 999
118.053321 21287.484375 35
118.055017 9926.622070 16
118.056229 1468.194702 2
118.057198 4547.623535 7
118.059379 1115.223389 2
118.060349 1398.061646 2
118.061076 1368.753174 2
118.062045 1389.888916 2
118.068105 837.258301 1
118.073437 3693.993896 6
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119.054925 2591.688965 4
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129.513489 811.834229 1
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136.713369 772.619507 1
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//
