ACCESSION: MSBNK-MSSJ-MSJ02263
RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 20 V
DATE: 2022.03.14
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: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 22HP8019 to the Mass Spectrometry Society of Japan.

CH$NAME: Cycloate
CH$COMPOUND_CLASS: Non-natural product
CH$FORMULA: C₁₁H₂₁NOS
CH$EXACT_MASS: 215.13438
CH$SMILES: CCSC(=O)N(CC)C1CCCCC1
CH$IUPAC: InChI=1S/C11H21NOS/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h10H,3-9H2,1-2H3
CH$LINK: CAS 1134-23-2
CH$LINK: CHEMSPIDER 13698
CH$LINK: INCHIKEY DFCAFRGABIXSDS-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14337

AC$INSTRUMENT: ExionLC AD, AB Sciex LLC, USA; X500R QTOF, AB Sciex LLC, USA.
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME AQ-C18HP 3 microm, 2.1 mm × 150 mm, GL Science (Tokyo Japan)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 3 min, 0/100 at 13 min, 0/100 at 23 min, 95/5 at 23.1 min, 95/5 at 28 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 microl/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 2 mM Ammonium bicarbonate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 2 mM Ammmonium bicarbonate

MS$FOCUSED_ION: PRECURSOR_M/Z 216.14166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-9830000000-c2c683363446c1bb654d
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  44.0137 51 [C2H7N-H]+ 44.049476 0.036(812.84) NCC True
  55.0545 154 [C4H10-3H]+ 55.054227 0(4.96) CCCC True
  63.0265 317 [C2H6S+H]+ 63.026297 0(3.23) SCC True
  72.0446 322 [C3H7NO-H]+ 72.044391 0(2.9) O=CNCC True
  83.0856 999 [C6H12-H]+ 83.085529 0(0.85) C1CCCCC1 True
  134.0636 916 [C5H11NOS+H]+ 134.063414 0(1.39) O=C(SCC)NCC True
  154.1229 779 [C9H17NO-H]+ 154.122638 0(1.7) O=CN(CC)C1CCCCC1 True
  216.1421 710 [C11H21NOS+H]+ 216.141661 0(2.03) O=C(SCC)N(CC)C1CCCCC1 True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  44.0137 5.1219 51
  55.0545 15.4638 154
  63.0265 31.7631 317
  72.0446 32.2816 322
  83.0856 100 999
  134.0636 91.6595 916
  154.1229 78.0081 779
  216.1421 71.092 710
//