ACCESSION: MSBNK-RIKEN_NPDepo-NGA02775
RECORD_TITLE: cyclo(methionylpropyl); LC-ESI-QQQ; MS2; Frag=135.0V CID@15.0; [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$SPLASH: splash10-001i-0900000000-49491b120dd17dda0bed
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  124.6 2.22 2
  124.7 3.4 3
  124.8 5.01 5
  124.9 6.72 6
  125.0 8.02 8
  125.1 8.55 8
  125.2 8.24 8
  125.3 7.05 7
  125.4 5.12 5
  125.5 2.91 2
  180.3 1.08 1
  180.4 3.06 3
  180.5 7.48 7
  180.6 14.81 14
  180.7 25.97 25
  180.8 42.31 42
  180.9 62.99 62
  181.0 83.05 82
  181.1 96.44 96
  181.2 100.0 99
  181.3 92.66 92
  181.4 73.57 73
  181.5 45.41 45
  181.6 17.53 17
  181.7 0.94 0
//