MassBank Record: MSBNK-RIKEN_NPDepo-NGA02773
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
//
system version 2.2.4-SNAPSHOT