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MassBank Record: BML01478

Histidylserine; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01478
RECORD_TITLE: Histidylserine; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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$SPLASH: splash10-03di-0900000000-1cf6be620aa3bae40e7b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  110.0713 13420 999
  110.1024 293 22
  110.1219 138 10
  110.1427 76 6
  110.1683 286 21
  110.1984 39 3
  110.2268 29 2
  110.2991 34 3
  110.3428 41 3
  110.374 22 2
  110.416 20 1
  110.4302 23 2
  110.4498 28 2
  110.6139 24 2
  110.7166 21 2
  111.0714 22 2
  121.0417 28 2
  122.0719 34 3
  124.0836 25 2
  138.061 21 2
  150.0694 24 2
  152.08 146 11
  156.0771 174 13
  179.0937 77 6
  180.0761 24 2
  195.0884 33 2
  207.0861 26 2
  225.0969 46 3
//

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