ACCESSION: MSBNK-Athens_Univ-AU510701
RECORD_TITLE: Agmatine; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 5107

CH$NAME: Agmatine
CH$NAME: 2-(4-aminobutyl)guanidine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₄N₄
CH$EXACT_MASS: 130.1218464
CH$SMILES: C(CCNC(=N)N)CN
CH$IUPAC: InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
CH$LINK: CAS 306-60-5
CH$LINK: CHEBI 17431
CH$LINK: KEGG C00179
CH$LINK: PUBCHEM CID:199
CH$LINK: INCHIKEY QYPPJABKJHAVHS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 194
CH$LINK: COMPTOX DTXSID0040961

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.318 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 144.175
MS$FOCUSED_ION: PRECURSOR_M/Z 131.1291
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0900000000-6599222abf093d406584
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.1029 C5H12N3+ 1 114.1026 2.86
  131.1291 C5H15N4+ 1 131.1291 0.05
  132.1322 C4[13]CH15N4+ 1 132.133 -6.03
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  114.1029 2640 177
  131.1291 14872 999
  132.1322 984 66
//