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MassBank Record: BML01517

N-alpha-(tert-Butoxycarbonyl)-L-histidine; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01517
RECORD_TITLE: N-alpha-(tert-Butoxycarbonyl)-L-histidine; 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 0.275

CH$NAME: N-alpha-(tert-Butoxycarbonyl)-L-histidine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H17N3O4
CH$EXACT_MASS: 255.121906
CH$SMILES: CC(C)(C)OC(=O)NC(CC1=CN=CN1)C(=O)O
CH$IUPAC: InChI=1S/C11H17N3O4/c1-11(2,3)18-10(17)14-8(9(15)16)4-7-5-12-6-13-7/h5-6,8H,4H2,1-3H3,(H,12,13)(H,14,17)(H,15,16)
CH$LINK: CAS 17791-52-5
CH$LINK: CHEMSPIDER 295527
CH$LINK: PUBCHEM CID:333506
CH$LINK: INCHIKEY AYMLQYFMYHISQO-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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 2.034
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 180
MS$FOCUSED_ION: PRECURSOR_M/Z 254.1146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0540-0900000000-b5f66ae1bd00e5618738
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  108.0558 66 105
  109.0421 249 397
  136.049 109 174
  137.0346 395 629
  137.0709 25 40
  180.0414 627 999
  237.2101 45 72
//

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