ACCESSION: MSBNK-LCSB-LU138603
RECORD_TITLE: 2-Methyl-4`-(methylthio)-2-morpholinopropiophenone; LC-ESI-QFT; MS2; CE: 45; 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 7426
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 7424
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 15831740.75
MS$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$SPLASH: splash10-014i-3900000000-e5a1733cb0cfc424a156
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0491 C3H7O+ 1 59.0491 -0.12
70.065 C4H8N+ 1 70.0651 -1.29
84.0808 C5H10N+ 1 84.0808 0.46
86.0599 C4H8NO+ 1 86.06 -1.34
88.0756 C4H10NO+ 1 88.0757 -0.75
91.0541 C7H7+ 1 91.0542 -0.91
114.0913 C6H12NO+ 1 114.0913 -0.53
115.054 C9H7+ 1 115.0542 -2
117.0698 C9H9+ 1 117.0699 -0.86
118.0775 C9H10+ 1 118.0777 -1.53
123.0261 C7H7S+ 1 123.0263 -1.8
124.0342 C7H8S+ 1 124.0341 0.27
125.0418 C7H9S+ 1 125.0419 -1.28
128.1069 C7H14NO+ 1 128.107 -0.9
131.049 C9H7O+ 1 131.0491 -1.09
135.0262 C8H7S+ 1 135.0263 -0.7
137.0419 C8H9S+ 1 137.0419 -0.54
145.0647 C10H9O+ 1 145.0648 -0.62
146.0725 C10H10O+ 1 146.0726 -0.71
149.042 C9H9S+ 1 149.0419 0.12
150.0496 C9H10S+ 1 150.0498 -0.88
153.0367 C8H9OS+ 1 153.0369 -0.84
165.0731 C10H13S+ 1 165.0732 -0.7
167.0527 C9H11OS+ 1 167.0525 0.94
178.0444 C10H10OS+ 1 178.0447 -1.35
193.0681 C11H13OS+ 1 193.0682 -0.34
280.1364 C15H22NO2S+ 1 280.1366 -0.71
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
59.0491 16241.7 2
70.065 399054.2 52
84.0808 19898.8 2
86.0599 20224.9 2
88.0756 3314255.8 437
91.0541 14379.7 1
114.0913 113969.6 15
115.054 40799 5
117.0698 621821.9 82
118.0775 66562.6 8
123.0261 7977.1 1
124.0342 8173 1
125.0418 25867.8 3
128.1069 1143223.5 150
131.049 12388.1 1
135.0262 15760.3 2
137.0419 318602 42
145.0647 58706.6 7
146.0725 700062.8 92
149.042 10538 1
150.0496 106399.3 14
153.0367 22334.5 2
165.0731 7572927 999
167.0527 19842.2 2
178.0444 8619.1 1
193.0681 161506.5 21
280.1364 270521.1 35
//
