ACCESSION: MSBNK-MSSJ-MSJ02265
RECORD_TITLE: Cycloate; LC-ESI-QTOF; MS2; ESI; POSITIVE; [M+H]+; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
AC$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$SPLASH: splash10-0a4i-9000000000-957ee297a9f4d69bdd16
PK$ANNOTATION: m/z rel.int. formula exact_mass error(ppm) SMILES_of_ion HR_rules
  39.0232 73 [C3H8-5H]+ 39.022925 0(7.04) CCC True
  41.0388 133 [C3H8-3H]+ 41.038575 0(5.47) CCC True
  44.0133 313 [CH3NO-H]+ 44.013092 0(4.73) O=CN True
  53.0392 20 [C4H10-5H]+ 53.038577 0.001(11.74) CCCC True
  55.0542 999 [C4H10-3H]+ 55.054227 0(0.49) CCCC True
  59.9905 38 [C2H5NO+H]+ 60.04439 0.054(898.3) O=CNC True
  63.0268 170 [C2H6S+H]+ 63.026297 0(7.99) SCC True
  72.0452 117 [C3H7NO-H]+ 72.044391 0.001(11.23) O=CNCC True
  83.0861 221 [C6H12-H]+ 83.085529 0.001(6.87) C1CCCCC1 True
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  33.0337 8.9436 89
  34.9952 6.9846 70
  39.0232 7.2848 73
  41.0388 13.286 133
  44.0133 31.3076 313
  53.0392 1.9841 20
  55.0542 100 999
  59.9905 3.8268 38
  63.0268 16.9892 170
  72.0452 11.7305 117
  83.0861 22.1346 221
//