ACCESSION: MSBNK-LCSB-LU138605
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QFT; MS2; CE: 75; 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 7389
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7385
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13269487.25
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$SPLASH: splash10-014r-2900000000-9f8f6b74e877b83fa3b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.95
  53.0386 C4H5+ 1 53.0386 -0.14
  55.0545 C4H7+ 1 55.0542 4.6
  56.0495 C3H6N+ 1 56.0495 0.51
  58.0652 C3H8N+ 1 58.0651 0.54
  58.995 C2H3S+ 1 58.995 -0.42
  59.049 C3H7O+ 1 59.0491 -2.96
  60.0443 C2H6NO+ 1 60.0444 -1.24
  61.0106 C2H5S+ 1 61.0106 -0.33
  65.0385 C5H5+ 1 65.0386 -1.19
  68.0494 C4H6N+ 1 68.0495 -0.48
  70.0651 C4H8N+ 1 70.0651 -0.64
  74.0964 C4H12N+ 1 74.0964 0.11
  78.0463 C6H6+ 1 78.0464 -1.15
  79.0541 C6H7+ 1 79.0542 -1.46
  84.0808 C5H10N+ 1 84.0808 0.1
  86.0602 C4H8NO+ 1 86.06 1.41
  87.0263 C4H7S+ 1 87.0263 0.48
  88.0757 C4H10NO+ 1 88.0757 0.03
  91.0542 C7H7+ 1 91.0542 0.18
  93.07 C7H9+ 1 93.0699 1.29
  95.049 C6H7O+ 1 95.0491 -1.18
  97.0105 C5H5S+ 1 97.0106 -1.05
  103.0542 C8H7+ 1 103.0542 -0.3
  104.062 C8H8+ 1 104.0621 -0.34
  105.0697 C8H9+ 1 105.0699 -1.75
  109.0107 C6H5S+ 1 109.0106 0.54
  110.0184 C6H6S+ 1 110.0185 -0.6
  111.0263 C6H7S+ 1 111.0263 -0.15
  114.0914 C6H12NO+ 1 114.0913 0.13
  115.0543 C9H7+ 1 115.0542 0.25
  116.0621 C9H8+ 1 116.0621 0.48
  117.0699 C9H9+ 1 117.0699 -0.14
  118.0776 C9H10+ 1 118.0777 -0.49
  119.0856 C9H11+ 1 119.0855 0.7
  121.0105 C7H5S+ 1 121.0106 -0.83
  122.0185 C7H6S+ 1 122.0185 0.02
  123.0264 C7H7S+ 1 123.0263 0.62
  124.0342 C7H8S+ 1 124.0341 0.33
  125.042 C7H9S+ 1 125.0419 0.06
  128.107 C7H14NO+ 1 128.107 -0.19
  129.0697 C10H9+ 1 129.0699 -1.68
  131.0492 C9H7O+ 1 131.0491 0.2
  134.0182 C8H6S+ 1 134.0185 -1.87
  135.0263 C8H7S+ 1 135.0263 -0.14
  137.042 C8H9S+ 1 137.0419 0.02
  145.0648 C10H9O+ 1 145.0648 -0.1
  146.0726 C10H10O+ 1 146.0726 -0.18
  147.0258 C9H7S+ 1 147.0263 -3.14
  149.0421 C9H9S+ 1 149.0419 0.73
  150.0498 C9H10S+ 1 150.0498 0.04
  151.021 C8H7OS+ 1 151.0212 -1.3
  165.0733 C10H13S+ 1 165.0732 0.22
  167.0525 C9H11OS+ 1 167.0525 0.12
  178.0446 C10H10OS+ 1 178.0447 -0.75
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  53.0022 6421.8 2
  53.0386 4578.4 1
  55.0545 2666.3 1
  56.0495 7610 3
  58.0652 4689.7 1
  58.995 11061.9 4
  59.049 3666.7 1
  60.0443 6476.2 2
  61.0106 17854 7
  65.0385 3584 1
  68.0494 26822.5 11
  70.0651 889361.8 367
  74.0964 3654.7 1
  78.0463 22017.9 9
  79.0541 4034.7 1
  84.0808 96239.9 39
  86.0602 13911.2 5
  87.0263 9990.7 4
  88.0757 1402779.1 579
  91.0542 223833.9 92
  93.07 13449.6 5
  95.049 3311.6 1
  97.0105 6210 2
  103.0542 24988.1 10
  104.062 12858.5 5
  105.0697 14917.7 6
  109.0107 97653.2 40
  110.0184 6435.4 2
  111.0263 4693.1 1
  114.0914 32939 13
  115.0543 644811.3 266
  116.0621 72167.3 29
  117.0699 2417963 999
  118.0776 819832 338
  119.0856 7168.2 2
  121.0105 5445.5 2
  122.0185 93133.1 38
  123.0264 31582 13
  124.0342 79426.8 32
  125.042 194298.1 80
  128.107 515451.6 212
  129.0697 7023.6 2
  131.0492 335177.1 138
  134.0182 16595.6 6
  135.0263 323483.8 133
  137.042 1731690.5 715
  145.0648 154213.9 63
  146.0726 345967.3 142
  147.0258 3276.1 1
  149.0421 96760.7 39
  150.0498 625741.9 258
  151.021 9788.1 4
  165.0733 1234173.1 509
  167.0525 4915.1 2
  178.0446 6934.4 2
//