ACCESSION: MSBNK-Antwerp_Univ-METOX_P100302_FB57
RECORD_TITLE: Creatine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.08
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1003

CH$NAME: Creatine standard
CH$NAME: Creatine
CH$NAME: 2-[carbamimidoyl(methyl)amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₄H₉N₃O₂
CH$EXACT_MASS: 131.0695
CH$SMILES: CN(CC(=O)O)C(=N)N
CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)
CH$LINK: CAS 57-00-1
CH$LINK: CHEBI 16919
CH$LINK: KEGG C00300
CH$LINK: PUBCHEM CID:586
CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 566
CH$LINK: COMPTOX DTXSID1040451

AC$INSTRUMENT: Agilent 6530 QTOF
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 114.0665
MS$FOCUSED_ION: PRECURSOR_M/Z 132.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 520480
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0

PK$SPLASH: splash10-0006-9000000000-a86e2aaa1daddd52202f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0264 C2H3N+ 1 41.026 10.8
  42.0345 C2H4N+ 1 42.0338 14.86
  43.0299 CH3N2+ 1 43.0291 18.9
  44.0499 C2H6N+ 1 44.0495 10.05
  45.0571 C2H7N+ 1 45.0573 -3.79
  55.0286 C2H3N2+ 1 55.0291 -7.93
  56.0357 C2H4N2+ 1 56.0369 -20.99
  57.046 C2H5N2+ 1 57.0447 22.7
  58.0523 C2H6N2+ 1 58.0525 -5.07
  69.0447 C3H5N2+ 1 69.0447 -0.22
  72.0562 C2H6N3+ 2 72.0556 8.56
  87.0772 C3H9N3+ 1 87.0791 -21.69
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  41.0264 275 5
  42.0345 1298.9 27
  43.0299 21373.4 454
  44.0499 46998.2 999
  45.0571 94.4 2
  55.0286 251 5
  56.0357 185.7 3
  57.046 719.1 15
  58.0523 619.1 13
  69.0447 437.6 9
  72.0562 777.5 16
  87.0772 155.9 3
//