ACCESSION: MSBNK-MSSJ-MSJ02267
RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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$SPLASH: splash10-0a4l-9000000000-02a211dc7cbe77531e2a
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0234 329 [C3H8-5H]+ 39.022925 0(12.16) CCC True
  41.0391 319 [C3H8-3H]+ 41.038575 0.001(12.78) CCC True
  44.0134 409 [C2H7N-H]+ 44.049476 0.036(819.67) NCC True
  53.0389 63 [C4H10-5H]+ 53.038577 0(6.09) CCCC True
  55.0545 999 [C4H10-3H]+ 55.054227 0(4.96) CCCC True
  59.9912 51 [C2H5NO+H]+ 60.04439 0.053(886.62) O=CNC True
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  33.0339 12.3369 123
  34.9953 8.4847 85
  39.0234 32.9685 329
  41.0391 31.9249 319
  44.0134 40.9786 409
  53.0389 6.2807 63
  55.0545 100 999
  59.9912 5.1294 51
//