ACCESSION: MSBNK-Eawag-EQ371408
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0a4i-9000000000-156d8048d2b52551e920
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 1.05
  53.0022 C3HO+ 1 53.0022 0.73
  53.0386 C4H5+ 1 53.0386 0.82
  53.9975 C2NO+ 1 53.9974 0.74
  54.0338 C3H4N+ 1 54.0338 0.27
  55.0543 C4H7+ 1 55.0542 0.42
  56.0131 C2H2NO+ 1 56.0131 0.18
  56.0495 C3H6N+ 1 56.0495 0.26
  57.0572 C3H7N+ 1 57.0573 -1.24
  58.0287 C2H4NO+ 1 58.0287 -0.52
  58.995 C2H3S+ 1 58.995 0.04
  65.0386 C5H5+ 1 65.0386 -0.41
  66.0464 C5H6+ 1 66.0464 0.58
  67.0416 C4H5N+ 1 67.0417 -0.61
  67.0543 C5H7+ 1 67.0542 0.94
  67.9893 C3O2+ 1 67.9893 0.43
  68.0494 C4H6N+ 1 68.0495 -0.38
  69.0573 C4H7N+ 1 69.0573 -0.15
  69.0699 C5H9+ 1 69.0699 0.34
  70.0651 C4H8N+ 1 70.0651 -0.08
  71.9902 C2H2NS+ 1 71.9902 -0.09
  78.0088 C3N3+ 1 78.0087 1.62
  79.0542 C6H7+ 1 79.0542 -0.46
  81.0699 C6H9+ 1 81.0699 -0.21
  82.0651 C5H8N+ 1 82.0651 -0.07
  83.0729 C5H9N+ 1 83.073 -0.49
  84.0444 C4H6NO+ 1 84.0444 0.12
  84.0808 C5H10N+ 1 84.0808 0.76
  95.0492 C6H7O+ 1 95.0491 0.83
  96.0809 C6H10N+ 1 96.0808 1.19
  98.0965 C6H12N+ 1 98.0964 0.45
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  51.023 20708.2 4
  53.0022 215990.6 51
  53.0386 498991.7 118
  53.9975 58271.4 13
  54.0338 9342.6 2
  55.0543 4199574.5 999
  56.0131 251403.8 59
  56.0495 215095 51
  57.0572 20524.1 4
  58.0287 7064.3 1
  58.995 9024.7 2
  65.0386 37119.7 8
  66.0464 6936.7 1
  67.0416 6956.5 1
  67.0543 44214 10
  67.9893 24176.4 5
  68.0494 72626.9 17
  69.0573 29170 6
  69.0699 26740.2 6
  70.0651 254172.4 60
  71.9902 31735.6 7
  78.0088 8515.6 2
  79.0542 94201.9 22
  81.0699 37205.8 8
  82.0651 205876.5 48
  83.0729 148138.8 35
  84.0444 87945.5 20
  84.0808 32708.5 7
  95.0492 12027 2
  96.0809 10380.6 2
  98.0965 151862.1 36
//