ACCESSION: MSBNK-Eawag-EQ371401
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3714

CH$NAME: Molinate
CH$NAME: S-ethyl azepane-1-carbothioate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₇NOS
CH$EXACT_MASS: 187.10309
CH$SMILES: CCSC(=O)N1CCCCCC1
CH$IUPAC: InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
CH$LINK: CAS 2212-67-1
CH$LINK: CHEBI 6964
CH$LINK: KEGG C11086
CH$LINK: PUBCHEM CID:16653
CH$LINK: INCHIKEY DEDOPGXGGQYYMW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15790
CH$LINK: COMPTOX DTXSID6024206

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 188.11
MS$FOCUSED_ION: PRECURSOR_M/Z 188.1104
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-004r-0900000000-fd39148aad9917979788
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0541 C4H7+ 1 55.0542 -1.39
  56.013 C2H2NO+ 1 56.0131 -0.89
  70.0651 C4H8N+ 1 70.0651 -0.51
  81.0699 C6H9+ 1 81.0699 -0.08
  83.0855 C6H11+ 1 83.0855 -0.68
  84.0808 C5H10N+ 1 84.0808 -0.07
  89.0054 C3H5OS+ 1 89.0056 -1.26
  97.0649 C6H9O+ 1 97.0648 0.91
  98.0964 C6H12N+ 1 98.0964 -0.16
  126.0913 C7H12NO+ 1 126.0913 -0.24
  128.1434 C8H18N+ 1 128.1434 0.03
  160.1155 C8H18NS+ 1 160.1154 0.02
  188.1103 C9H18NOS+ 1 188.1104 -0.33
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  55.0541 904022.4 27
  56.013 84416.4 2
  70.0651 369022.8 11
  81.0699 146723.9 4
  83.0855 1935036 59
  84.0808 105045.7 3
  89.0054 153301.1 4
  97.0649 33377.2 1
  98.0964 1824182.4 55
  126.0913 32604658 999
  128.1434 53928.9 1
  160.1155 548824.6 16
  188.1103 27768306 850
//