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MassBank Record: BML01463

Histidylserine; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

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

ACCESSION: BML01463
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 0.043

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 0.320
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$SPLASH: splash10-03di-0920000000-63d04005bc8cfae1b5ae
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  110.0714 11468 999
  110.1041 227 20
  110.1206 160 14
  110.141 89 8
  110.1686 220 19
  110.2086 23 2
  110.2441 24 2
  110.2701 26 2
  110.2948 22 2
  110.3706 24 2
  110.3859 30 3
  110.4079 25 2
  110.4477 22 2
  110.4738 21 2
  110.5868 22 2
  110.616 21 2
  116.0283 26 2
  138.066 320 28
  152.0776 129 11
  156.0764 958 83
  156.112 44 4
  164.0824 38 3
  166.0637 44 4
  167.089 61 5
  179.0918 172 15
  180.0752 37 3
  195.086 104 9
  197.1058 177 15
  207.0895 93 8
  208.0705 71 6
  225.0973 2449 213
  225.1477 78 7
  225.1706 43 4
  225.1936 21 2
  225.2348 31 3
  226.0811 24 2
  243.1079 1454 127
  243.1503 72 6
  243.1789 32 3
  243.2545 23 2
//

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