ACCESSION: MSBNK-Eawag-EQ371407
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-6cef5ad627ef13a8a4a8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 -0.91
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.63
  53.9974 C2NO+ 1 53.9974 -0.93
  55.0542 C4H7+ 1 55.0542 0.24
  56.0131 C2H2NO+ 1 56.0131 -0.18
  56.0495 C3H6N+ 1 56.0495 0.08
  57.0572 C3H7N+ 1 57.0573 -1.94
  57.0699 C4H9+ 1 57.0699 0.06
  65.0384 C5H5+ 1 65.0386 -1.95
  66.0464 C5H6+ 1 66.0464 -0.78
  67.0542 C5H7+ 1 67.0542 -0.84
  67.9892 C3O2+ 1 67.9893 -1.48
  68.0495 C4H6N+ 1 68.0495 0.21
  69.0572 C4H7N+ 1 69.0573 -0.88
  69.0699 C5H9+ 1 69.0699 0.05
  70.0651 C4H8N+ 1 70.0651 -0.22
  71.9901 C2H2NS+ 1 71.9902 -1.62
  78.0086 C3N3+ 1 78.0087 -1.07
  79.0542 C6H7+ 1 79.0542 -0.59
  80.0494 C5H6N+ 1 80.0495 -1.32
  81.0699 C6H9+ 1 81.0699 0.04
  82.0652 C5H8N+ 1 82.0651 0.3
  83.0491 C5H7O+ 1 83.0491 -0.14
  83.0729 C5H9N+ 1 83.073 -0.49
  83.0855 C6H11+ 1 83.0855 -0.2
  84.0444 C4H6NO+ 1 84.0444 0.12
  84.0807 C5H10N+ 1 84.0808 -0.43
  93.0573 C6H7N+ 1 93.0573 0.21
  96.0807 C6H10N+ 1 96.0808 -0.68
  98.0965 C6H12N+ 1 98.0964 0.25
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.0229 21572 2
  53.0022 162403.5 15
  53.0386 521937.2 49
  53.9974 38755.1 3
  55.0542 10582308 999
  56.0131 237844.9 22
  56.0495 294911.4 27
  57.0572 31037.2 2
  57.0699 12325 1
  65.0384 24133.8 2
  66.0464 25294.6 2
  67.0542 30037.9 2
  67.9892 36152.9 3
  68.0495 62114.4 5
  69.0572 11728.6 1
  69.0699 73160.8 6
  70.0651 530188.6 50
  71.9901 32748.4 3
  78.0086 11693.9 1
  79.0542 196942 18
  80.0494 10691.2 1
  81.0699 191880.1 18
  82.0652 93369.2 8
  83.0491 22342.3 2
  83.0729 166580.8 15
  83.0855 49645.2 4
  84.0444 58871.7 5
  84.0807 93060.8 8
  93.0573 22843 2
  96.0807 44413.6 4
  98.0965 690571.4 65
//