ACCESSION: MSBNK-NAIST-KNA00260
RECORD_TITLE: L-Carnosine; 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
COMMENT: [Spectral] Carnosine (exact mass = 226.10659) and L-Lysine (exact mass = 146.10553) were not completely separated on HPLC under the present analytical conditions as described in "AC$XXX". Additionally some of the peaks in this data contains dimers and other unidentified ions.

CH$NAME: Carnosine
CH$NAME: Nalpha-(beta-alanyl)-L-histidine
CH$NAME: L-Carnosine
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₉H₁₄N₄O₃
CH$EXACT_MASS: 226.10659
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)NC(=O)CCN
CH$IUPAC: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
CH$LINK: CAS 305-84-0
CH$LINK: CHEBI 15727
CH$LINK: KEGG C00386
CH$LINK: NIKKAJI J5.496H
CH$LINK: PUBCHEM 3676
CH$LINK: INCHIKEY CQOVPNPJLQNMDC-ZETCQYMHSA-N
CH$LINK: COMPTOX DTXSID80879594

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 3.980863 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 114.060448

PK$SPLASH: splash10-03fs-0930000000-faa5499224b403415c57
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
  100.111848 50857.285156 1
  102.033748 28732.744141 1
  105.054992 28102.025391 1
  105.547078 40640.429688 1
  110.067498 21643.880859 1
  110.071206 2107873.750000 49
  110.072296 22440.458984 1
  111.074631 43029.675781 1
  113.707811 36524.371094 1
  113.939019 43836.843750 1
  113.996932 75374.406250 2
  114.020155 44500.386719 1
  114.035794 21875.300781 1
  114.039245 251285.062500 6
  114.045916 32980.996094 1
  114.046836 49736.445313 1
  114.048676 34551.066406 1
  114.049827 31417.380859 1
  114.050977 27062.894531 1
  114.051437 28612.585938 1
  114.052357 94691.343750 2
  114.054428 141754.234375 3
  114.055578 106528.367188 2
  114.056729 213547.125000 5
  114.057419 87401.312500 2
  114.058339 446497.968750 10
  114.060410 42763528.000000 999
  114.062251 451919.750000 11
  114.064092 213273.125000 5
  114.065242 110056.257813 3
  114.066393 143908.093750 3
  114.067083 42596.359375 1
  114.068233 94569.820313 2
  114.068924 50176.777344 1
  114.070305 23642.164063 1
  114.070995 40319.968750 1
  114.072376 32121.990234 1
  114.073756 47061.136719 1
  114.074447 40358.785156 1
  114.075367 35232.621094 1
  114.079510 22805.607422 1
  114.081581 261805.359375 6
  114.100917 43541.187500 1
  114.124172 82358.648438 2
  114.181995 55096.074219 1
  114.414652 30487.771484 1
  114.557876 23210.070313 1
  114.559266 86184.390625 2
  114.561814 3898456.250000 91
  114.563666 44782.617188 1
  114.582893 25078.263672 1
  115.061868 62841.132813 1
  115.063034 55782.265625 1
  129.101708 22244.683594 1
  129.102262 22700.802734 1
  130.086202 2042402.000000 48
  130.087603 23870.185547 1
  130.088444 23091.660156 1
  131.089371 46583.996094 1
  137.132002 28886.720703 1
  138.066127 28064.058594 1
  141.958490 99183.343750 2
  147.019426 39106.437500 1
  147.081400 127864.867188 3
  147.092856 22893.189453 1
  147.100944 51681.753906 1
  147.103640 66534.062500 2
  147.104651 54226.683594 1
  147.105325 52499.628906 1
  147.107010 120781.437500 3
  147.108021 45751.046875 1
  147.109369 240933.375000 6
  147.112402 24890372.000000 581
  147.115436 264278.625000 6
  147.118132 107392.468750 3
  147.119817 63766.011719 1
  147.121165 81860.171875 2
  147.122514 24415.974609 1
  147.123862 54089.156250 1
  147.124873 28900.939453 1
  147.127907 21937.644531 1
  147.131952 25743.076172 1
  147.143414 134095.484375 3
  147.172075 23531.292969 1
  147.205804 45782.093750 1
  147.290516 30955.951172 1
  147.631452 21506.671875 1
  148.109664 61339.109375 1
  148.115792 1457951.250000 34
  149.022904 86317.156250 2
  149.041805 47476.101563 1
  149.116412 36003.152344 1
  152.081698 1459916.125000 34
  153.085272 35023.968750 1
  155.142891 36008.898438 1
  156.042496 32755.326172 1
  156.070482 26476.132813 1
  156.073060 67349.976563 2
  156.076374 6303215.000000 147
  156.079689 60939.660156 1
  156.082267 23817.335938 1
  156.110263 31806.880859 1
  157.073325 33263.445313 1
  157.079647 274469.937500 6
  158.002552 156178.718750 4
  158.096379 25070.894531 1
  161.532919 28748.970703 1
  163.132278 47249.800781 1
  163.518252 23834.968750 1
  169.094240 168598.953125 4
  171.137284 22690.091797 1
  171.149125 635277.625000 15
  173.077717 47840.804688 1
  174.127584 285585.343750 7
  179.063200 43305.226563 1
  180.072652 28084.892578 1
  180.076760 3384255.000000 79
  180.080411 31839.197266 1
  181.079617 136248.390625 3
  181.108157 43209.777344 1
  182.091804 299958.562500 7
  182.984796 156260.171875 4
  185.114144 161434.812500 4
  187.126060 73637.039063 2
  193.130714 142232.312500 3
  198.082122 39143.925781 1
  198.087387 5543709.500000 130
  198.091600 55739.015625 1
  198.135317 25572.853516 1
  199.090140 268558.062500 6
  199.179842 45300.746094 1
  209.102738 23292.816406 1
  210.080502 22014.818359 1
  210.086829 332330.343750 8
  217.104082 27676.652344 1
  223.062608 46088.718750 1
  223.065125 25848.984375 1
  226.123685 22154.318359 1
  226.772482 22760.304688 1
  226.935117 38536.437500 1
  227.053978 127840.171875 3
  227.075305 30132.722656 1
  227.090817 54554.046875 1
  227.093403 25273.544922 1
  227.095989 66580.304688 2
  227.098574 53053.136719 1
  227.099867 50281.292969 1
  227.103099 110403.164063 3
  227.105039 51299.960938 1
  227.107625 240241.875000 6
  227.113443 31060804.000000 726
  227.118615 264587.656250 6
  227.123787 107425.523438 3
  227.127020 55535.398438 1
  227.129606 71147.984375 2
  227.132192 28138.681641 1
  227.135425 47269.257813 1
  227.137365 32300.494141 1
  227.150297 21680.044922 1
  227.172931 132484.000000 3
  227.292626 35775.441406 1
  227.455173 30104.376953 1
  228.111015 201588.765625 5
  228.116872 2695896.250000 63
  229.117139 74654.257813 2
  249.095055 572665.687500 13
  250.097584 22927.939453 1
  255.155987 36429.117188 1
  271.076442 26508.835938 1
  293.216979 110925.296875 3
  299.181639 68364.039063 2
  301.114593 183751.640625 4
  301.118541 26947.763672 1
  373.217658 293018.406250 7
  373.223106 26247.835938 1
  374.220657 25440.021484 1
  391.282894 540000.812500 13
  392.286254 64359.027344 2
  413.265143 313999.968750 7
  414.266682 54504.273438 1
  429.237976 38666.675781 1
  453.219066 947562.187500 22
  454.221254 94360.914063 2
  475.199138 77611.859375 2
  519.162386 35758.089844 1
  537.387252 81026.406250 2
  803.539991 31228.669922 1
  1343.905577 28185.162109 1
//