ACCESSION: MSBNK-Eawag-EQ371406
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-fabc3d83934b73961292
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.55
  53.0386 C4H5+ 1 53.0386 0.44
  55.0542 C4H7+ 1 55.0542 0.24
  56.013 C2H2NO+ 1 56.0131 -0.72
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0573 C3H7N+ 1 57.0573 -0.71
  57.0699 C4H9+ 1 57.0699 0.58
  58.0287 C2H4NO+ 1 58.0287 -0.18
  58.0651 C3H8N+ 1 58.0651 0.07
  67.0543 C5H7+ 1 67.0542 0.5
  67.9893 C3O2+ 1 67.9893 -0.01
  68.0495 C4H6N+ 1 68.0495 0.06
  69.0698 C5H9+ 1 69.0699 -0.53
  70.0651 C4H8N+ 1 70.0651 -0.08
  79.0542 C6H7+ 1 79.0542 -0.34
  81.0699 C6H9+ 1 81.0699 0.04
  82.0651 C5H8N+ 1 82.0651 -0.19
  83.0491 C5H7O+ 1 83.0491 -0.38
  83.0729 C5H9N+ 1 83.073 -0.97
  83.0855 C6H11+ 1 83.0855 -0.32
  84.0443 C4H6NO+ 1 84.0444 -0.48
  84.0808 C5H10N+ 1 84.0808 0.05
  96.0808 C6H10N+ 1 96.0808 0.04
  97.065 C6H9O+ 1 97.0648 1.94
  98.0965 C6H12N+ 1 98.0964 0.25
  99.1042 C6H13N+ 1 99.1043 -1.02
  108.0807 C7H10N+ 1 108.0808 -0.79
  126.0914 C7H12NO+ 1 126.0913 0.39
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0022 94983.5 4
  53.0386 409907.1 21
  55.0542 19024964 999
  56.013 117643.5 6
  56.0495 270877.8 14
  57.0573 61310.1 3
  57.0699 32968.2 1
  58.0287 27463 1
  58.0651 30644 1
  67.0543 27456.2 1
  67.9893 27187.3 1
  68.0495 27609.7 1
  69.0698 186086 9
  70.0651 925748.5 48
  79.0542 262239 13
  81.0699 588744.1 30
  82.0651 54348.5 2
  83.0491 83821.6 4
  83.0729 58211 3
  83.0855 906558.4 47
  84.0443 47062.4 2
  84.0808 183486.6 9
  96.0808 63250.9 3
  97.065 24599.7 1
  98.0965 2378027.2 124
  99.1042 26564.4 1
  108.0807 40371.8 2
  126.0914 231980.6 12
//