ACCESSION: MSBNK-Eawag-EQ371404
RECORD_TITLE: Molinate; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0a4i-9200000000-d3b840fa4060ce72c140
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 1.11
  53.0386 C4H5+ 1 53.0386 0.25
  55.0542 C4H7+ 1 55.0542 0.06
  56.0495 C3H6N+ 1 56.0495 -0.1
  57.0573 C3H7N+ 1 57.0573 -0.19
  58.0287 C2H4NO+ 1 58.0287 -1.04
  58.0652 C3H8N+ 1 58.0651 1.45
  69.0699 C5H9+ 1 69.0699 -0.39
  70.0651 C4H8N+ 1 70.0651 -0.37
  79.0542 C6H7+ 1 79.0542 -0.59
  81.0699 C6H9+ 1 81.0699 0.04
  82.0651 C5H8N+ 1 82.0651 0.05
  83.0855 C6H11+ 1 83.0855 -0.56
  84.0444 C4H6NO+ 1 84.0444 0.47
  84.0807 C5H10N+ 1 84.0808 -0.43
  89.0055 C3H5OS+ 1 89.0056 -0.47
  96.0806 C6H10N+ 1 96.0808 -1.73
  97.0649 C6H9O+ 1 97.0648 0.91
  98.0964 C6H12N+ 1 98.0964 0.04
  99.1043 C6H13N+ 1 99.1043 0.19
  100.1121 C6H14N+ 1 100.1121 -0.16
  108.0808 C7H10N+ 1 108.0808 0.32
  109.0649 C7H9O+ 1 109.0648 0.63
  126.0914 C7H12NO+ 1 126.0913 0.23
  128.1435 C8H18N+ 1 128.1434 1.12
  160.0791 C7H14NOS+ 1 160.0791 0.55
  160.1155 C8H18NS+ 1 160.1154 0.21
  188.1104 C9H18NOS+ 1 188.1104 0.1
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  53.0022 27240.3 1
  53.0386 215707.2 12
  55.0542 17002836 999
  56.0495 113421 6
  57.0573 38772.8 2
  58.0287 53788.2 3
  58.0652 63370.8 3
  69.0699 249829.7 14
  70.0651 1340361.2 78
  79.0542 105427.4 6
  81.0699 1100511 64
  82.0651 37025.1 2
  83.0855 7130445 418
  84.0444 67435.8 3
  84.0807 344631.8 20
  89.0055 134533.1 7
  96.0806 28142.1 1
  97.0649 113404.1 6
  98.0964 5668990.5 333
  99.1043 93800.1 5
  100.1121 47910.2 2
  108.0808 111942.8 6
  109.0649 43785.7 2
  126.0914 7551627.5 443
  128.1435 59939.4 3
  160.0791 45688.8 2
  160.1155 241874.1 14
  188.1104 168804.2 9
//