ACCESSION: MSBNK-NAIST-KNA00741
RECORD_TITLE: L-Histidine; LC-ESI-ITFT; MS2; m/z:154.06; 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$NAME: L-Histidine
CH$NAME: (S)-alpha-Amino-1H-imidazole-4-propionic acid
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₆H₉N₃O₂
CH$EXACT_MASS: 155.06948
CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N
CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1
CH$LINK: CAS 71-00-1
CH$LINK: CHEBI 15971
CH$LINK: KEGG C00135
CH$LINK: KNAPSACK C00001363
CH$LINK: NIKKAJI J4.881J
CH$LINK: PUBCHEM 3435
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N
CH$LINK: COMPTOX DTXSID9023126

AC$INSTRUMENT: LTQ Orbitrap XL, Thermo Scientfic
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 4.024422 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1%formate-water
AC$CHROMATOGRAPHY: SOLVENT B 0.1%formate-acetonitrile

MS$FOCUSED_ION: BASE_PEAK 136.978439
MS$FOCUSED_ION: PRECURSOR_M/Z 154.06

PK$SPLASH: splash10-000i-0900000000-3450566ff38e6506a70f
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  71.900154 37.463966 29
  80.849983 5.204260 4
  93.011169 154.338303 121
  108.140656 60.290203 47
  109.063492 105.667496 83
  110.033478 118.305290 93
  118.024231 39.665428 31
  135.931396 1092.243408 860
  136.978439 1269.412231 999
  154.162750 28.575993 22
//