ACCESSION: MSBNK-LCSB-LU138604
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1386
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 7391
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7389
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Methyl-4'-(methylthio)-2-morpholinopropiophenone
CH$NAME: 2-methyl-1-(4-methylsulfanylphenyl)-2-morpholin-4-ylpropan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₁NO₂S
CH$EXACT_MASS: 279.1293
CH$SMILES: CSC1=CC=C(C=C1)C(=O)C(C)(C)N1CCOCC1
CH$IUPAC: InChI=1S/C15H21NO2S/c1-15(2,16-8-10-18-11-9-16)14(17)12-4-6-13(19-3)7-5-12/h4-7H,8-11H2,1-3H3
CH$LINK: CAS 7470-44-2
CH$LINK: PUBCHEM CID:92387
CH$LINK: INCHIKEY LWRBVKNFOYUCNP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 83409

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.172 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 280.1366
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12520270
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 2.99.2

PK$SPLASH: splash10-014r-2900000000-fadc3ef06bf5ef33922f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.065 C3H8N+ 1 58.0651 -1.63
  59.0491 C3H7O+ 1 59.0491 -1.02
  61.0106 C2H5S+ 1 61.0106 -0.7
  68.0494 C4H6N+ 1 68.0495 -0.59
  70.0651 C4H8N+ 1 70.0651 -0.64
  78.0464 C6H6+ 1 78.0464 -0.56
  84.0808 C5H10N+ 1 84.0808 0.28
  86.06 C4H8NO+ 1 86.06 -0.19
  87.0262 C4H7S+ 1 87.0263 -1.27
  88.0757 C4H10NO+ 1 88.0757 -0.15
  91.0542 C7H7+ 1 91.0542 -0.49
  93.0699 C7H9+ 1 93.0699 0.63
  103.0542 C8H7+ 1 103.0542 -0.67
  109.0106 C6H5S+ 1 109.0106 -0.65
  114.0914 C6H12NO+ 1 114.0913 0.2
  115.0542 C9H7+ 1 115.0542 0.05
  116.0621 C9H8+ 1 116.0621 0.15
  117.0698 C9H9+ 1 117.0699 -0.34
  118.0776 C9H10+ 1 118.0777 -0.69
  119.0856 C9H11+ 1 119.0855 0.31
  122.0185 C7H6S+ 1 122.0185 0.27
  123.0263 C7H7S+ 1 123.0263 0.24
  124.0341 C7H8S+ 1 124.0341 0.09
  125.0419 C7H9S+ 1 125.0419 0
  128.1069 C7H14NO+ 1 128.107 -0.42
  131.0491 C9H7O+ 1 131.0491 -0.27
  134.0183 C8H6S+ 1 134.0185 -1.41
  135.0263 C8H7S+ 1 135.0263 0.09
  137.0419 C8H9S+ 1 137.0419 -0.09
  145.0648 C10H9O+ 1 145.0648 0.01
  146.0726 C10H10O+ 1 146.0726 -0.29
  149.042 C9H9S+ 1 149.0419 0.22
  150.0497 C9H10S+ 1 150.0498 -0.37
  151.0209 C8H7OS+ 1 151.0212 -2.11
  153.0364 C8H9OS+ 1 153.0369 -2.84
  165.0732 C10H13S+ 1 165.0732 -0.15
  167.0526 C9H11OS+ 1 167.0525 0.4
  178.0448 C10H10OS+ 1 178.0447 0.62
  193.0681 C11H13OS+ 1 193.0682 -0.34
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.065 4987.9 1
  59.0491 8609.6 2
  61.0106 6690.5 1
  68.0494 16696.4 3
  70.0651 763902.9 181
  78.0464 4346.8 1
  84.0808 63434.1 15
  86.06 18451.5 4
  87.0262 13218 3
  88.0757 2388884.5 568
  91.0542 67022.2 15
  93.0699 4688.5 1
  103.0542 5255.2 1
  109.0106 30597 7
  114.0914 77686.5 18
  115.0542 254279.8 60
  116.0621 20296.9 4
  117.0698 1943713.4 462
  118.0776 454818.5 108
  119.0856 12766 3
  122.0185 12546.9 2
  123.0263 33300.8 7
  124.0341 48698.5 11
  125.0419 128954.7 30
  128.1069 780696.8 185
  131.0491 121415.6 28
  134.0183 4904.8 1
  135.0263 88518.2 21
  137.0419 1244057.6 296
  145.0648 80135 19
  146.0726 646337.2 153
  149.042 53821.2 12
  150.0497 438650.2 104
  151.0209 8771.8 2
  153.0364 5512.3 1
  165.0732 4198359 999
  167.0526 17238.3 4
  178.0448 9200.3 2
  193.0681 8418.7 2
//