ACCESSION: MSBNK-LCSB-LU065005
RECORD_TITLE: Crotamiton; 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 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 8989
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8988
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 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 32183826.4375
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$SPLASH: splash10-014i-9500000000-1fc4ed75aa2287f6a331
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.45
  53.9974 C2NO+ 1 53.9974 -0.91
  65.0385 C5H5+ 1 65.0386 -0.96
  68.0495 C4H6N+ 1 68.0495 -0.14
  69.0334 C4H5O+ 1 69.0335 -0.76
  77.0385 C6H5+ 1 77.0386 -1.12
  79.0542 C6H7+ 1 79.0542 -0.69
  91.0542 C7H7+ 1 91.0542 0.1
  93.0573 C6H7N+ 1 93.0573 0.25
  93.0699 C7H9+ 1 93.0699 -0.11
  95.0491 C6H7O+ 1 95.0491 -0.54
  96.0808 C6H10N+ 1 96.0808 -0.01
  97.0647 C6H9O+ 1 97.0648 -0.95
  103.0543 C8H7+ 1 103.0542 0.29
  104.0494 C7H6N+ 1 104.0495 -1.04
  105.0335 C7H5O+ 1 105.0335 0
  105.0699 C8H9+ 1 105.0699 0.07
  106.0651 C7H8N+ 1 106.0651 0.06
  107.0729 C7H9N+ 1 107.073 -0.12
  108.0807 C7H10N+ 1 108.0808 -0.3
  109.0648 C7H9O+ 1 109.0648 -0.14
  115.0543 C9H7+ 1 115.0542 0.52
  116.0494 C8H6N+ 1 116.0495 -0.28
  117.0573 C8H7N+ 1 117.0573 0.21
  117.0698 C9H9+ 1 117.0699 -0.66
  118.0651 C8H8N+ 1 118.0651 -0.21
  119.0364 C7H5NO+ 1 119.0366 -1.26
  119.073 C8H9N+ 1 119.073 0.66
  119.0855 C9H11+ 1 119.0855 -0.58
  120.0808 C8H10N+ 1 120.0808 0.24
  121.0886 C8H11N+ 1 121.0886 -0.1
  129.0697 C10H9+ 1 129.0699 -1.33
  130.0651 C9H8N+ 1 130.0651 -0.1
  131.073 C9H9N+ 1 131.073 0.27
  131.0853 C10H11+ 1 131.0855 -1.5
  132.0445 C8H6NO+ 1 132.0444 0.93
  132.0809 C9H10N+ 1 132.0808 0.63
  133.0885 C9H11N+ 1 133.0886 -1.07
  134.06 C8H8NO+ 1 134.06 0.05
  134.0964 C9H12N+ 1 134.0964 -0.13
  136.1121 C9H14N+ 1 136.1121 0.14
  143.073 C10H9N+ 1 143.073 0.14
  144.0809 C10H10N+ 1 144.0808 1.01
  146.0601 C9H8NO+ 1 146.06 0.46
  146.0962 C10H12N+ 1 146.0964 -1.48
  148.1118 C10H14N+ 1 148.1121 -2.04
  156.0807 C11H10N+ 1 156.0808 -0.71
  157.0883 C11H11N+ 1 157.0886 -1.75
  158.0965 C11H12N+ 1 158.0964 0.21
  160.0756 C10H10NO+ 1 160.0757 -0.27
  161.0832 C10H11NO+ 1 161.0835 -1.95
  174.0912 C11H12NO+ 1 174.0913 -0.72
  204.1384 C13H18NO+ 1 204.1383 0.4
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  53.0022 286255.8 30
  53.9974 47555.3 5
  65.0385 64787.5 6
  68.0495 1387486.1 145
  69.0334 9494425 999
  77.0385 10274.8 1
  79.0542 93471.6 9
  91.0542 1051696 110
  93.0573 288872 30
  93.0699 39046.9 4
  95.0491 20420.9 2
  96.0808 80075.5 8
  97.0647 10778.6 1
  103.0543 10088.9 1
  104.0494 10405.5 1
  105.0335 10830.6 1
  105.0699 70058.5 7
  106.0651 1304960.5 137
  107.0729 615097.1 64
  108.0807 940700.2 98
  109.0648 158832.4 16
  115.0543 25610.8 2
  116.0494 80596 8
  117.0573 76726.1 8
  117.0698 39925.7 4
  118.0651 55553.8 5
  119.0364 14490.6 1
  119.073 70287.5 7
  119.0855 18290.5 1
  120.0808 58541.4 6
  121.0886 822913.2 86
  129.0697 17106.8 1
  130.0651 68550.7 7
  131.073 13061.7 1
  131.0853 13696.3 1
  132.0445 61848.5 6
  132.0809 45272.7 4
  133.0885 16736.7 1
  134.06 727870.9 76
  134.0964 492476.2 51
  136.1121 1047625.4 110
  143.073 112686 11
  144.0809 11276.2 1
  146.0601 31551.5 3
  146.0962 34760.6 3
  148.1118 14621.9 1
  156.0807 17117.5 1
  157.0883 12443.4 1
  158.0965 170566.4 17
  160.0756 39277.4 4
  161.0832 29801.4 3
  174.0912 20484.9 2
  204.1384 25983.1 2
//