ACCESSION: MSBNK-RIKEN_NPDepo-NGA02773
RECORD_TITLE: cyclo(methionylpropyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@5.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe

CH$NAME: cyclo(methionylpropyl)
CH$COMPOUND_CLASS: -
CH$FORMULA: C₁₀H₁₆N₂O₂S
CH$EXACT_MASS: 228.3152
CH$SMILES: CSCC[C@@H]1N=C(O)[C@@H]2CCCN2C1=O
CH$IUPAC: InChI=1S/C10H16N2O2S/c1-15-6-4-7-10(14)12-5-2-3-8(12)9(13)11-7/h7-8H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
CH$LINK: INCHIKEY VFVAGPWBFWJBMN-YUMQZZPRSA-N
CH$LINK: PUBCHEM CID:6502027

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0910000000-999a5afc82441bfd04f0
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  180.3 0.55 0
  180.4 2.01 2
  180.5 6.02 6
  180.6 13.41 13
  180.7 25.06 25
  180.8 41.85 41
  180.9 62.78 62
  181.0 83.22 83
  181.1 96.91 96
  181.2 100.0 99
  181.3 91.6 91
  181.4 72.14 72
  181.5 44.97 44
  181.6 18.45 18
  181.7 2.38 2
  228.5 1.84 1
  228.6 3.4 3
  228.7 5.63 5
  228.8 8.94 8
  228.9 13.07 13
  229.0 16.69 16
  229.1 18.56 18
  229.2 18.55 18
  229.3 16.89 16
  229.4 13.23 13
  229.5 7.77 7
  229.6 2.47 2
//