ACCESSION: MSBNK-LCSB-LU065002
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 30; 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 650
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 9049
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9047
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Crotamiton
CH$NAME: N-ethyl-N-(2-methylphenyl)but-2-enamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₁₇NO
CH$EXACT_MASS: 203.1310
CH$SMILES: CCN(C(=O)C=CC)C1=CC=CC=C1C
CH$IUPAC: InChI=1S/C13H17NO/c1-4-8-13(15)14(5-2)12-10-7-6-9-11(12)3/h4,6-10H,5H2,1-3H3
CH$LINK: CAS 483-63-6
CH$LINK: CHEBI 31439
CH$LINK: PUBCHEM CID:2883
CH$LINK: INCHIKEY DNTGGZPQPQTDQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2780

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 17.257 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 204.1383
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 31651199.84375
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$SPLASH: splash10-0udi-1190000000-780d0b6c6980e6ce4e00
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.0494 C4H6N+ 1 68.0495 -0.59
  69.0334 C4H5O+ 1 69.0335 -0.98
  71.0855 C5H11+ 1 71.0855 -0.69
  91.0539 C7H7+ 1 91.0542 -3.5
  96.0807 C6H10N+ 1 96.0808 -0.33
  97.0648 C6H9O+ 1 97.0648 -0.25
  105.0699 C8H9+ 1 105.0699 0.28
  106.065 C7H8N+ 1 106.0651 -1.17
  108.0807 C7H10N+ 1 108.0808 -0.44
  134.06 C8H8NO+ 1 134.06 -0.18
  134.0963 C9H12N+ 1 134.0964 -0.81
  136.1121 C9H14N+ 1 136.1121 -0.08
  158.0963 C11H12N+ 1 158.0964 -0.56
  162.0913 C10H12NO+ 1 162.0913 -0.32
  176.107 C11H14NO+ 1 176.107 -0.16
  176.1436 C12H18N+ 1 176.1434 1.52
  186.128 C13H16N+ 1 186.1277 1.52
  204.1382 C13H18NO+ 1 204.1383 -0.34
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  68.0494 197893.7 9
  69.0334 3096243 150
  71.0855 49017.3 2
  91.0539 36896.7 1
  96.0807 805184.3 39
  97.0648 79920.4 3
  105.0699 33963.8 1
  106.065 55622.9 2
  108.0807 105327.3 5
  134.06 1176563.4 57
  134.0963 186835.1 9
  136.1121 1709835.8 83
  158.0963 103378.8 5
  162.0913 579141.5 28
  176.107 122876.6 5
  176.1436 25368.6 1
  186.128 47946.5 2
  204.1382 20518760 999
//