ACCESSION: MSBNK-MSSJ-MSJ02266
RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$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$SPLASH: splash10-0a4l-9000000000-71e194608f2bf4f04666
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0232 176 [C3H8-5H]+ 39.022925 0(7.04) CCC True
  41.0389 242 [C3H8-3H]+ 41.038575 0(7.91) CCC True
  44.0132 380 [CH3NO-H]+ 44.013092 0(2.46) O=CN True
  53.0393 29 [C4H10-5H]+ 53.038577 0.001(13.63) CCCC True
  55.0544 999 [C4H10-3H]+ 55.054227 0(3.14) CCCC True
  59.9908 40 [C2H5NO+H]+ 60.04439 0.054(893.3) O=CNC True
  63.0268 49 [C2H6S+H]+ 63.026297 0(7.99) SCC True
  72.0449 34 [C3H7NO-H]+ 72.044391 0.001(7.06) O=CNCC True
  83.0861 48 [C6H12-H]+ 83.085529 0.001(6.87) C1CCCCC1 True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  33.0336 8.6629 87
  34.9953 8.1711 82
  39.0232 17.58 176
  41.0389 24.2622 242
  44.0132 38.0357 380
  53.0393 2.9417 29
  55.0544 100 999
  59.9908 3.9818 40
  63.0268 4.911 49
  72.0449 3.4045 34
  83.0861 4.7632 48
//