ACCESSION: MSBNK-Washington_State_Univ-BML01509
RECORD_TITLE: N-alpha-(tert-Butoxycarbonyl)-L-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 0.275

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 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$SPLASH: splash10-001i-0900000000-06d28dc8a2685b446634
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  108.054 31 12
  109.0397 100 40
  136.0542 98 39
  137.0343 272 109
  158.7564 40 16
  164.421 28 11
  166.6137 49 20
  180.0417 2496 999
  180.0806 87 35
  180.106 35 14
  180.131 28 11
  180.1659 32 13
  180.2399 29 12
  251.0969 28 11
  254.1105 63 25
//