ACCESSION: MSBNK-LCSB-LU065004
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 60; 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 9012
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9011
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 32335163.25
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$SPLASH: splash10-014i-9600000000-6da89e112454d1f7cb33
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.45
  53.9975 C2NO+ 1 53.9974 0.29
  65.0385 C5H5+ 1 65.0386 -1.43
  68.0495 C4H6N+ 1 68.0495 0.2
  69.0335 C4H5O+ 1 69.0335 -0.43
  79.0542 C6H7+ 1 79.0542 -0.59
  91.0543 C7H7+ 1 91.0542 0.44
  93.0573 C6H7N+ 1 93.0573 0.01
  93.0698 C7H9+ 1 93.0699 -0.68
  96.0808 C6H10N+ 1 96.0808 0.07
  97.0649 C6H9O+ 1 97.0648 0.93
  105.0699 C8H9+ 1 105.0699 0.21
  106.0652 C7H8N+ 1 106.0651 0.34
  107.0492 C7H7O+ 1 107.0491 1
  107.073 C7H9N+ 1 107.073 0.23
  108.0808 C7H10N+ 1 108.0808 -0.01
  109.0648 C7H9O+ 1 109.0648 0.07
  116.0495 C8H6N+ 1 116.0495 0.5
  117.0573 C8H7N+ 1 117.0573 -0.12
  117.0701 C9H9+ 1 117.0699 2.08
  118.0652 C8H8N+ 1 118.0651 0.31
  119.0729 C8H9N+ 1 119.073 -0.11
  119.0855 C9H11+ 1 119.0855 -0.26
  120.0809 C8H10N+ 1 120.0808 0.69
  121.0886 C8H11N+ 1 121.0886 0.09
  130.0653 C9H8N+ 1 130.0651 1.19
  131.0858 C10H11+ 1 131.0855 1.88
  132.0443 C8H6NO+ 1 132.0444 -0.46
  132.0808 C9H10N+ 1 132.0808 -0.17
  133.0887 C9H11N+ 1 133.0886 0.88
  134.0601 C8H8NO+ 1 134.06 0.5
  134.0964 C9H12N+ 1 134.0964 -0.01
  136.1121 C9H14N+ 1 136.1121 0.36
  143.073 C10H9N+ 1 143.073 0.68
  144.0808 C10H10N+ 1 144.0808 0.16
  146.0966 C10H12N+ 1 146.0964 1.34
  148.0759 C9H10NO+ 1 148.0757 1.11
  148.1119 C10H14N+ 1 148.1121 -1.01
  156.0811 C11H10N+ 1 156.0808 2.13
  157.089 C11H11N+ 1 157.0886 2.33
  158.0965 C11H12N+ 1 158.0964 0.4
  160.076 C10H10NO+ 1 160.0757 1.73
  161.0835 C10H11NO+ 1 161.0835 -0.25
  162.0914 C10H12NO+ 1 162.0913 0.24
  162.1281 C11H16N+ 1 162.1277 2.07
  174.0914 C11H12NO+ 1 174.0913 0.24
  176.1069 C11H14NO+ 1 176.107 -0.77
  176.1436 C12H18N+ 1 176.1434 1
  186.1279 C13H16N+ 1 186.1277 0.7
  204.1384 C13H18NO+ 1 204.1383 0.7
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  53.0022 161978 13
  53.9975 33904 2
  65.0385 14065.4 1
  68.0495 1734590 146
  69.0335 11793476 999
  79.0542 36623.1 3
  91.0543 526231.9 44
  93.0573 84998.4 7
  93.0698 37985.1 3
  96.0808 495862.8 42
  97.0649 63073.8 5
  105.0699 87848.2 7
  106.0652 751233.6 63
  107.0492 30355.7 2
  107.073 408872 34
  108.0808 1146804 97
  109.0648 161873.8 13
  116.0495 56445.7 4
  117.0573 47330.6 4
  117.0701 25259 2
  118.0652 66000.1 5
  119.0729 31744.2 2
  119.0855 31481.8 2
  120.0809 41361.9 3
  121.0886 629956.6 53
  130.0653 73331.4 6
  131.0858 22610.8 1
  132.0443 37931.3 3
  132.0808 37039.2 3
  133.0887 12709.3 1
  134.0601 1963045.5 166
  134.0964 604532.8 51
  136.1121 2846457 241
  143.073 95657.4 8
  144.0808 16477.4 1
  146.0966 21622.6 1
  148.0759 11811.5 1
  148.1119 35509.5 3
  156.0811 15449.7 1
  157.089 18853.6 1
  158.0965 466629.7 39
  160.076 32771 2
  161.0835 51641.5 4
  162.0914 126516.9 10
  162.1281 14607.8 1
  174.0914 34964.7 2
  176.1069 58531.3 4
  176.1436 22788.1 1
  186.1279 36274.7 3
  204.1384 546622.8 46
//