ACCESSION: MSBNK-RIKEN_NPDepo-NGA02774
RECORD_TITLE: cyclo(methionylpropyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [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$SPLASH: splash10-001i-0900000000-9b46b63184d81cd65204
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  180.3 0.9 0
  180.4 3.45 3
  180.5 8.37 8
  180.6 16.52 16
  180.7 29.28 29
  180.8 47.35 47
  180.9 68.58 68
  181.0 87.56 87
  181.1 98.76 98
  181.2 100.0 99
  181.3 91.41 91
  181.4 72.86 72
  181.5 46.24 46
  181.6 19.2 19
  181.7 1.31 1
//