ACCESSION: MSBNK-Eawag-EQ371403
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-004i-9800000000-502a13d2e1ec06b8e5d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -0.69
  55.0542 C4H7+ 1 55.0542 0.06
  56.013 C2H2NO+ 1 56.0131 -1.07
  56.0494 C3H6N+ 1 56.0495 -1.17
  58.0287 C2H4NO+ 1 58.0287 -0.18
  58.0651 C3H8N+ 1 58.0651 -0.27
  69.0698 C5H9+ 1 69.0699 -0.68
  70.0651 C4H8N+ 1 70.0651 -0.22
  81.0699 C6H9+ 1 81.0699 0.04
  82.0651 C5H8N+ 1 82.0651 -0.56
  83.0855 C6H11+ 1 83.0855 -0.56
  84.0443 C4H6NO+ 1 84.0444 -0.84
  84.0808 C5H10N+ 1 84.0808 -0.19
  89.0055 C3H5OS+ 1 89.0056 -0.47
  97.0648 C6H9O+ 1 97.0648 0.5
  98.0964 C6H12N+ 1 98.0964 -0.06
  99.1042 C6H13N+ 1 99.1043 -0.31
  100.1121 C6H14N+ 1 100.1121 -0.16
  108.0808 C7H10N+ 1 108.0808 0.5
  109.0647 C7H9O+ 1 109.0648 -1.02
  126.0913 C7H12NO+ 1 126.0913 0
  128.1434 C8H18N+ 1 128.1434 -0.12
  160.0789 C7H14NOS+ 1 160.0791 -0.76
  160.1154 C8H18NS+ 1 160.1154 -0.17
  188.1104 C9H18NOS+ 1 188.1104 0.1
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  53.0385 114957.8 4
  55.0542 8885297 356
  56.013 71893.4 2
  56.0494 45254.5 1
  58.0287 38582.3 1
  58.0651 37679.9 1
  69.0698 185681.5 7
  70.0651 1387936.9 55
  81.0699 920069.3 36
  82.0651 30616.1 1
  83.0855 9379607 375
  84.0443 29069.3 1
  84.0808 370596.5 14
  89.0055 304972.6 12
  97.0648 187861.8 7
  98.0964 6888333 276
  99.1042 74642.8 2
  100.1121 38022.5 1
  108.0808 85767.9 3
  109.0647 51118.9 2
  126.0913 24927094 999
  128.1434 93325.7 3
  160.0789 52837.7 2
  160.1154 709459.8 28
  188.1104 2703030.8 108
//