ACCESSION: MSBNK-LCSB-LU049305
RECORD_TITLE: Diacetone acrylamide; 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 493
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 5924
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5922
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diacetone acrylamide
CH$NAME: N-(2-methyl-4-oxopentan-2-yl)prop-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₅NO₂
CH$EXACT_MASS: 169.1103
CH$SMILES: CC(=O)CC(C)(C)NC(=O)C=C
CH$IUPAC: InChI=1S/C9H15NO2/c1-5-8(12)10-9(3,4)6-7(2)11/h5H,1,6H2,2-4H3,(H,10,12)
CH$LINK: CAS 2873-97-4
CH$LINK: PUBCHEM CID:17888
CH$LINK: INCHIKEY OMNKZBIFPJNNIO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 16896

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 11.316 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 170.1176
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5093610.375
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$SPLASH: splash10-0006-9000000000-f651d41728666decd929
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  55.0178 C3H3O+ 1 55.0178 0.11
  58.0651 C3H8N+ 1 58.0651 0.28
  65.0386 C5H5+ 1 65.0386 -0.02
  66.0463 C5H6+ 1 66.0464 -1.93
  72.0444 C3H6NO+ 1 72.0444 -0.24
  79.0541 C6H7+ 1 79.0542 -2.14
  81.0699 C6H9+ 1 81.0699 0.77
  92.0495 C6H6N+ 1 92.0495 0.48
  93.0574 C6H7N+ 1 93.0573 0.83
  99.0802 C6H11O+ 1 99.0804 -2.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  55.0178 3738.1 39
  58.0651 1466.3 15
  65.0386 11158.9 118
  66.0463 1631.6 17
  72.0444 5738.9 60
  79.0541 2270 24
  81.0699 3251.2 34
  92.0495 32035.2 339
  93.0574 94246.5 999
  99.0802 3389.1 35
//