MassBank Record: MSBNK-Washington_State_Univ-BML01575
ACCESSION: MSBNK-Washington_State_Univ-BML01575
RECORD_TITLE: Histidinol; 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 0.041
CH$NAME: Histidinol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H11N3O
CH$EXACT_MASS: 141.090212
CH$SMILES: C1=C(NC=N1)CC(CO)N
CH$IUPAC: InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)
CH$LINK: CAS
501-28-0
CH$LINK: CHEMSPIDER
755
CH$LINK: PUBCHEM
CID:776
CH$LINK: INCHIKEY
ZQISRDCJNBUVMM-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID70880033
AC$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$CHROMATOGRAPHY: RETENTION_TIME 0.305
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
MS$FOCUSED_ION: BASE_PEAK 138
MS$FOCUSED_ION: PRECURSOR_M/Z 140.0829
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052u-0900000000-c9d458943690ec68d5cc
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
105.0468 678 873
105.0774 42 54
107.0485 22 28
108.0349 95 122
109.0369 30 39
110.0749 51 66
121.0408 101 130
122.0712 25 32
123.0544 242 312
138.0664 776 999
138.0797 25 32
138.0926 28 36
140.0829 444 572
//