ACCESSION: MSBNK-MSSJ-MSJ00854
RECORD_TITLE: L-Ornithine; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.12.07
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 21HP8020 to the Mass Spectrometry Society of Japan.

CH$NAME: L-Ornithine
CH$COMPOUND_CLASS: Non-proteinogenic L-alpha-amino acid
CH$FORMULA: C₅H₁₂N₂O₂
CH$EXACT_MASS: 132.08987
CH$SMILES: C(C[C@@H](C(=O)O)N)CN
CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
CH$LINK: CAS 70-26-8
CH$LINK: CHEBI 15729
CH$LINK: CHEMSPIDER 6026
CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N
CH$LINK: PUBCHEM CID:6262

AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 133.09715
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00dl-9000000000-8af22b25650c38fb389e
PK$ANNOTATION: m/z formula exact_mass error(ppm) SMILES_of_ion HR_rules
  30.0337 [CH5N-H]+ 30.033825 4.15 NC True
  38.0152 [C3H8-6H]+ 38.0151 2.62 CCC False
  39.023 [C3H8-5H]+ 39.022925 1.91 CCC True
  41.0386 [C3H8-3H]+ 41.038575 0.6 CCC True
  43.0054 [C2H4O-H]+ 43.017841 289.29 O=CC True
  43.0542 [C3H8-H]+ 43.054226 0.59 CCC True
  53.0388 [C4H10-5H]+ 53.038577 4.2 CCCC True
  70.0651 [C4H11N-3H]+ 70.065126 0.37 NCCCC True
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  30.0337 5.4214 303
  31.9894 0.5636 31
  33.0335 0.1595 9
  37.0073 0.195 11
  38.0152 0.2221 12
  39.023 2.8772 161
  41.0386 4.4017 246
  42.0339 3.2257 180
  43.0054 0.3385 19
  43.0179 0.6207 35
  43.0418 0.5921 33
  43.0542 3.4327 192
  44.0496 0.8 45
  44.9972 0.1699 9
  53.0388 0.9528 53
  54.0341 0.1909 11
  68.0498 2.0956 117
  70.0651 17.9002 999
//