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MassBank Record: BML01094

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

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

ACCESSION: BML01094
RECORD_TITLE: Histidine; 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 0.045

CH$NAME: Histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H9N3O2
CH$EXACT_MASS: 155.069477
CH$SMILES: C1=C(NC=N1)CC(C(=O)O)N
CH$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)
CH$LINK: CAS 71-00-1
CH$LINK: CHEMSPIDER 752
CH$LINK: PUBCHEM CID:773
CH$LINK: INCHIKEY HNDVDQJCIGZPNO-UHFFFAOYSA-N

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 0.330
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 154
MS$FOCUSED_ION: PRECURSOR_M/Z 154.0622
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0udi-0900000000-ff6504752a56edb89693
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  100.358 33 2
  108.0565 791 40
  108.0917 31 2
  109.0394 699 35
  109.0658 36 2
  110.047 39 2
  110.0714 1821 92
  110.0983 62 3
  110.1186 25 1
  110.1706 33 2
  110.2952 21 1
  118.0409 394 20
  122.9389 32 2
  126.2602 33 2
  136.0513 1504 76
  136.0882 62 3
  136.4166 21 1
  136.7616 24 1
  137.0351 4714 239
  137.066 94 5
  137.0739 53 3
  137.0997 76 4
  137.1439 70 4
  137.1654 33 2
  137.2203 27 1
  137.236 21 1
  137.2909 22 1
  137.3346 25 1
  137.4025 24 1
  153.2411 22 1
  154.0617 19720 999
//

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