ACCESSION: MSBNK-LCSB-LU138606
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QFT; MS2; CE: 90; 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 7341
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7339
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 11233654.375
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$SPLASH: splash10-014r-2900000000-ec5a9e6e88dc8f6148c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.45
  53.0385 C4H5+ 1 53.0386 -0.93
  55.0543 C4H7+ 1 55.0542 1.41
  56.0495 C3H6N+ 1 56.0495 0.1
  58.0651 C3H8N+ 1 58.0651 -0.25
  58.995 C2H3S+ 1 58.995 -0.29
  59.0491 C3H7O+ 1 59.0491 -0.63
  60.0443 C2H6NO+ 1 60.0444 -0.86
  61.0106 C2H5S+ 1 61.0106 -0.01
  63.0229 C5H3+ 1 63.0229 -0.79
  65.0385 C5H5+ 1 65.0386 -0.84
  68.0494 C4H6N+ 1 68.0495 -1.26
  70.0651 C4H8N+ 1 70.0651 -0.2
  77.0384 C6H5+ 1 77.0386 -2.71
  78.0464 C6H6+ 1 78.0464 0.32
  79.0542 C6H7+ 1 79.0542 -0.79
  84.0808 C5H10N+ 1 84.0808 0.37
  86.0601 C4H8NO+ 1 86.06 0.52
  87.0264 C4H7S+ 1 87.0263 1.09
  88.0757 C4H10NO+ 1 88.0757 0.29
  91.0543 C7H7+ 1 91.0542 0.35
  93.0699 C7H9+ 1 93.0699 0.63
  95.0492 C6H7O+ 1 95.0491 0.34
  97.0106 C5H5S+ 1 97.0106 -0.27
  103.0542 C8H7+ 1 103.0542 -0.01
  104.062 C8H8+ 1 104.0621 -0.41
  105.0699 C8H9+ 1 105.0699 0.14
  109.0107 C6H5S+ 1 109.0106 0.61
  110.0186 C6H6S+ 1 110.0185 0.78
  111.0264 C6H7S+ 1 111.0263 0.95
  114.0914 C6H12NO+ 1 114.0913 0.2
  115.0543 C9H7+ 1 115.0542 0.52
  116.0621 C9H8+ 1 116.0621 0.48
  117.0699 C9H9+ 1 117.0699 0.06
  118.0777 C9H10+ 1 118.0777 -0.3
  121.0105 C7H5S+ 1 121.0106 -0.83
  122.0185 C7H6S+ 1 122.0185 0.15
  123.0263 C7H7S+ 1 123.0263 0
  124.0342 C7H8S+ 1 124.0341 0.58
  125.042 C7H9S+ 1 125.0419 0.48
  128.107 C7H14NO+ 1 128.107 0.05
  129.0697 C10H9+ 1 129.0699 -1.33
  131.0492 C9H7O+ 1 131.0491 0.43
  134.0185 C8H6S+ 1 134.0185 0.07
  135.0263 C8H7S+ 1 135.0263 0.09
  137.042 C8H9S+ 1 137.0419 0.24
  145.0648 C10H9O+ 1 145.0648 0.22
  146.0727 C10H10O+ 1 146.0726 0.23
  147.0263 C9H7S+ 1 147.0263 -0.13
  149.042 C9H9S+ 1 149.0419 0.53
  150.0498 C9H10S+ 1 150.0498 0.14
  165.0733 C10H13S+ 1 165.0732 0.4
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0022 15456.2 6
  53.0385 6282.2 2
  55.0543 3968 1
  56.0495 13781.7 5
  58.0651 4685 1
  58.995 12354.7 4
  59.0491 3530.5 1
  60.0443 6349.9 2
  61.0106 14538.8 5
  63.0229 3345.9 1
  65.0385 13717.5 5
  68.0494 32820.6 13
  70.0651 749876.4 301
  77.0384 3753.9 1
  78.0464 75141.9 30
  79.0542 16237.2 6
  84.0808 150795.5 60
  86.0601 13906.5 5
  87.0264 4647.4 1
  88.0757 721599.7 290
  91.0543 459022.6 184
  93.0699 22730.9 9
  95.0492 10791.9 4
  97.0106 9752.3 3
  103.0542 95610.8 38
  104.062 37895.4 15
  105.0699 39452.8 15
  109.0107 193190.4 77
  110.0186 27215.9 10
  111.0264 15197.2 6
  114.0914 7125.2 2
  115.0543 944364 379
  116.0621 109146.1 43
  117.0699 2482984.8 999
  118.0777 703212.6 282
  121.0105 28653.8 11
  122.0185 337866.8 135
  123.0263 20177.2 8
  124.0342 82712.5 33
  125.042 133098.6 53
  128.107 277678.8 111
  129.0697 7770.2 3
  131.0492 503789.2 202
  134.0185 43565.9 17
  135.0263 566810.3 228
  137.042 1506534.9 606
  145.0648 199185.4 80
  146.0727 123847 49
  147.0263 3984.1 1
  149.042 125100.1 50
  150.0498 522968.8 210
  165.0733 267942.8 107
//