MassBank Record: MSBNK-Washington_State_Univ-BML01493
ACCESSION: MSBNK-Washington_State_Univ-BML01493
RECORD_TITLE: Histidylserine; LC-ESI-QTOF; MS2; CE 40 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 0.043
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 0.320
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 110
MS$FOCUSED_ION: PRECURSOR_M/Z 243.1088
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-03di-0900000000-8e426861dc3994859d91
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
106.047 23 6
109.0652 25 7
110.0715 3716 999
110.0999 98 26
110.112 27 7
110.1281 37 10
110.1428 34 9
110.1687 46 12
110.3863 29 8
110.5864 25 7
124.0853 34 9
//