ACCESSION: MSBNK-Eawag-EQ371405
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-2e6843cbd165f92af824
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0023 C3HO+ 1 53.0022 1.3
  53.0386 C4H5+ 1 53.0386 0.63
  55.0542 C4H7+ 1 55.0542 0.06
  56.0131 C2H2NO+ 1 56.0131 -0.18
  56.0495 C3H6N+ 1 56.0495 -0.28
  57.0573 C3H7N+ 1 57.0573 -0.71
  58.0287 C2H4NO+ 1 58.0287 -0.69
  58.0651 C3H8N+ 1 58.0651 -0.44
  67.9893 C3O2+ 1 67.9893 -0.16
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -0.22
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0699 C6H9+ 1 81.0699 0.04
  82.0652 C5H8N+ 1 82.0651 0.3
  83.0491 C5H7O+ 1 83.0491 -0.26
  83.0855 C6H11+ 1 83.0855 -0.32
  84.0444 C4H6NO+ 1 84.0444 0.12
  84.0808 C5H10N+ 1 84.0808 -0.07
  89.0055 C3H5OS+ 1 89.0056 -0.7
  96.0807 C6H10N+ 1 96.0808 -1.31
  97.0649 C6H9O+ 1 97.0648 0.71
  98.0964 C6H12N+ 1 98.0964 0.14
  99.1042 C6H13N+ 1 99.1043 -0.51
  100.1121 C6H14N+ 1 100.1121 -0.16
  108.0807 C7H10N+ 1 108.0808 -0.33
  126.0914 C7H12NO+ 1 126.0913 0.23
  160.1154 C8H18NS+ 1 160.1154 -0.54
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  53.0023 56381.3 2
  53.0386 343447.7 16
  55.0542 20452132 999
  56.0131 37175.7 1
  56.0495 211614.1 10
  57.0573 59572.3 2
  58.0287 41406.1 2
  58.0651 40313.1 1
  67.9893 28772.8 1
  69.0699 263934.8 12
  70.0651 1222708.8 59
  79.0542 177297.8 8
  81.0699 868479.2 42
  82.0652 33852.8 1
  83.0491 198778.4 9
  83.0855 3100870.2 151
  84.0444 67697.9 3
  84.0808 232232.8 11
  89.0055 34601 1
  96.0807 44585.1 2
  97.0649 67765.8 3
  98.0964 3998041.8 195
  99.1042 56354.7 2
  100.1121 34028.1 1
  108.0807 72112.7 3
  126.0914 1508555.8 73
  160.1154 43618.7 2
//