ACCESSION: MSBNK-Washington_State_Univ-BML01508
RECORD_TITLE: Histidylserine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.042

CH$NAME: Histidylserine
CH$NAME: 2-(2-amino-3-imidazol-5-ylpropanoylamino)-3-hydroxypropanoic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₁₄N₄O₄
CH$EXACT_MASS: 242.101505
CH$SMILES: C1=C(NC=N1)CC(C(=O)NC(CO)C(=O)O)N
CH$IUPAC: InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)
CH$LINK: CAS 21438-60-8
CH$LINK: CHEMSPIDER 385351
CH$LINK: PUBCHEM CID:435727
CH$LINK: INCHIKEY KRBMQYPTDYSENE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80331147

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.314
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 211
MS$FOCUSED_ION: PRECURSOR_M/Z 241.0942
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dl-0490000000-5021c58d3eed57cf05d9
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  104.0353 249 166
  105.0347 28 19
  108.0585 86 57
  122.3952 29 19
  136.0516 97 65
  136.0881 55 37
  138.0669 38 25
  149.0807 23 15
  149.0898 24 16
  150.0646 32 21
  154.0631 387 257
  160.6453 24 16
  167.0928 221 147
  179.0943 225 150
  193.0765 29 19
  197.1094 113 75
  211.0834 1502 999
  211.1001 24 16
  211.1196 71 47
  211.1529 21 14
  211.2175 25 17
  241.093 1372 913
//