ACCESSION: MSBNK-LCSB-LU065003
RECORD_TITLE: Crotamiton; 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 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 9032
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9030
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 21500792.75
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$SPLASH: splash10-0gb9-9730000000-8a795c3982f8d6e7350f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.66
  53.9975 C2NO+ 1 53.9974 0.64
  68.0494 C4H6N+ 1 68.0495 -0.48
  69.0334 C4H5O+ 1 69.0335 -0.87
  71.0491 C4H7O+ 1 71.0491 -0.25
  71.0855 C5H11+ 1 71.0855 -0.69
  91.0541 C7H7+ 1 91.0542 -0.99
  93.0699 C7H9+ 1 93.0699 -0.11
  96.0807 C6H10N+ 1 96.0808 -0.41
  97.0648 C6H9O+ 1 97.0648 0.15
  105.0698 C8H9+ 1 105.0699 -0.3
  106.0651 C7H8N+ 1 106.0651 -0.23
  107.049 C7H7O+ 1 107.0491 -1.28
  107.0729 C7H9N+ 1 107.073 -0.55
  108.0807 C7H10N+ 1 108.0808 -0.44
  109.0648 C7H9O+ 1 109.0648 -0.28
  116.0495 C8H6N+ 1 116.0495 0.11
  117.0573 C8H7N+ 1 117.0573 -0.31
  118.065 C8H8N+ 1 118.0651 -1.05
  119.0853 C9H11+ 1 119.0855 -2.25
  120.0809 C8H10N+ 1 120.0808 0.75
  121.0885 C8H11N+ 1 121.0886 -0.48
  130.0651 C9H8N+ 1 130.0651 -0.46
  131.0855 C10H11+ 1 131.0855 -0.57
  132.0442 C8H6NO+ 1 132.0444 -1.15
  132.0806 C9H10N+ 1 132.0808 -1.68
  133.1014 C10H13+ 1 133.1012 1.43
  134.06 C8H8NO+ 1 134.06 -0.06
  134.0963 C9H12N+ 1 134.0964 -0.58
  136.112 C9H14N+ 1 136.1121 -0.31
  143.0727 C10H9N+ 1 143.073 -1.67
  144.0807 C10H10N+ 1 144.0808 -0.37
  146.0963 C10H12N+ 1 146.0964 -0.64
  148.0758 C9H10NO+ 1 148.0757 0.7
  148.1118 C10H14N+ 1 148.1121 -2.04
  157.0886 C11H11N+ 1 157.0886 0
  158.0964 C11H12N+ 1 158.0964 -0.08
  160.0758 C10H10NO+ 1 160.0757 0.78
  160.1118 C11H14N+ 1 160.1121 -1.66
  161.0834 C10H11NO+ 1 161.0835 -0.82
  162.0913 C10H12NO+ 1 162.0913 -0.42
  162.1276 C11H16N+ 1 162.1277 -0.84
  171.1041 C12H13N+ 1 171.1043 -0.83
  174.0912 C11H12NO+ 1 174.0913 -0.54
  175.0992 C11H13NO+ 1 175.0992 0.43
  176.1069 C11H14NO+ 1 176.107 -0.68
  176.1433 C12H18N+ 1 176.1434 -0.38
  186.1277 C13H16N+ 1 186.1277 -0.12
  189.1146 C12H15NO+ 1 189.1148 -1.06
  204.1383 C13H18NO+ 1 204.1383 -0.12
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0022 41952.2 5
  53.9975 12247.9 1
  68.0494 973419 117
  69.0334 8263238.5 999
  71.0491 12619 1
  71.0855 23616.3 2
  91.0541 127889.9 15
  93.0699 9253.1 1
  96.0807 1146680.5 138
  97.0648 111339.5 13
  105.0698 73140.2 8
  106.0651 307839.8 37
  107.049 13298.8 1
  107.0729 108874 13
  108.0807 585595.6 70
  109.0648 70262.1 8
  116.0495 17108.4 2
  117.0573 12594 1
  118.065 37713.4 4
  119.0853 10609.8 1
  120.0809 11883.7 1
  121.0885 104170.8 12
  130.0651 15700.8 1
  131.0855 10212.2 1
  132.0442 12411.4 1
  132.0806 20068.8 2
  133.1014 9017.9 1
  134.06 2350384.5 284
  134.0963 455887.9 55
  136.112 3269842.2 395
  143.0727 14554.5 1
  144.0807 14264.9 1
  146.0963 16917.8 2
  148.0758 13682.7 1
  148.1118 25125.3 3
  157.0886 10414.4 1
  158.0964 380536.2 46
  160.0758 13475.1 1
  160.1118 21388.7 2
  161.0834 40282 4
  162.0913 493790 59
  162.1276 26672.2 3
  171.1041 9933.8 1
  174.0912 13985.2 1
  175.0992 25578.7 3
  176.1069 168868.4 20
  176.1433 57777.9 6
  186.1277 69898.7 8
  189.1146 14284.6 1
  204.1383 4652236.5 562
//