ACCESSION: MSBNK-MSSJ-MSJ00469
RECORD_TITLE: Creatinine; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 15 V
DATE: 2021.03.06
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.

CH$NAME: Creatinine
CH$COMPOUND_CLASS: Natural product; Imidazolidinone
CH$FORMULA: C₄H₇N₃O
CH$EXACT_MASS: 113.05890
CH$SMILES: CN1CC(=O)N=C1N
CH$IUPAC: InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
CH$LINK: CAS 60-27-5
CH$LINK: CHEBI 16737
CH$LINK: CHEMSPIDER 568
CH$LINK: INCHIKEY DDRJAANPRJIHGJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:588

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 112.05162
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03di-2900000000-d639004e50d54d8e3cf5
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  41.0155 6.50 225
  41.9995 1.04 36
  68.0030 1.65 57
  112.0535 28.88 999
//