ACCESSION: MSBNK-LCSB-LU065006
RECORD_TITLE: Crotamiton; LC-ESI-QFT; MS2; CE: 90; 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 8954
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8953
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 30563709.25
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$SPLASH: splash10-014i-9400000000-971ffbf43e9919fc32d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0022 C3HO+ 1 53.0022 0.23
  53.9975 C2NO+ 1 53.9974 0.29
  55.0543 C4H7+ 1 55.0542 0.79
  65.0385 C5H5+ 1 65.0386 -0.61
  67.0541 C5H7+ 1 67.0542 -1.27
  68.0495 C4H6N+ 1 68.0495 -0.36
  69.0334 C4H5O+ 1 69.0335 -0.76
  77.0385 C6H5+ 1 77.0386 -1.03
  79.0542 C6H7+ 1 79.0542 -0.21
  91.0542 C7H7+ 1 91.0542 -0.07
  92.0621 C7H8+ 1 92.0621 0.29
  93.0573 C6H7N+ 1 93.0573 0.17
  93.0699 C7H9+ 1 93.0699 0.3
  95.0491 C6H7O+ 1 95.0491 -0.22
  96.0809 C6H10N+ 1 96.0808 1.18
  103.0541 C8H7+ 1 103.0542 -0.75
  104.0495 C7H6N+ 1 104.0495 0.28
  104.0622 C8H8+ 1 104.0621 1.13
  105.0336 C7H5O+ 1 105.0335 1.24
  105.0699 C8H9+ 1 105.0699 -0.01
  106.0651 C7H8N+ 1 106.0651 -0.09
  107.0729 C7H9N+ 1 107.073 -0.26
  108.0807 C7H10N+ 1 108.0808 -0.44
  109.0648 C7H9O+ 1 109.0648 -0.35
  115.0542 C9H7+ 1 115.0542 -0.08
  116.0495 C8H6N+ 1 116.0495 -0.22
  117.0572 C8H7N+ 1 117.0573 -0.83
  117.0699 C9H9+ 1 117.0699 -0.01
  118.0651 C8H8N+ 1 118.0651 -0.53
  119.0365 C7H5NO+ 1 119.0366 -0.42
  119.073 C8H9N+ 1 119.073 0.34
  119.0857 C9H11+ 1 119.0855 1.4
  120.0808 C8H10N+ 1 120.0808 0.12
  121.0886 C8H11N+ 1 121.0886 -0.29
  129.0698 C10H9+ 1 129.0699 -0.74
  130.0651 C9H8N+ 1 130.0651 0.01
  131.0728 C9H9N+ 1 131.073 -0.9
  131.0857 C10H11+ 1 131.0855 0.94
  132.0444 C8H6NO+ 1 132.0444 0.12
  132.0808 C9H10N+ 1 132.0808 0.4
  133.0887 C9H11N+ 1 133.0886 1
  134.06 C8H8NO+ 1 134.06 -0.29
  134.0964 C9H12N+ 1 134.0964 -0.36
  136.1121 C9H14N+ 1 136.1121 0.14
  143.0729 C10H9N+ 1 143.073 -0.07
  146.0599 C9H8NO+ 1 146.06 -0.79
  146.0965 C10H12N+ 1 146.0964 0.4
  156.0809 C11H10N+ 1 156.0808 0.76
  158.0963 C11H12N+ 1 158.0964 -0.66
  160.0758 C10H10NO+ 1 160.0757 0.59
  161.0834 C10H11NO+ 1 161.0835 -0.53
  174.0915 C11H12NO+ 1 174.0913 0.86
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  53.0022 420057.8 57
  53.9975 62559.1 8
  55.0543 7978.7 1
  65.0385 190086.1 26
  67.0541 9251.5 1
  68.0495 1059567.5 145
  69.0334 7268824.5 999
  77.0385 8339.9 1
  79.0542 152860.4 21
  91.0542 1570549 215
  92.0621 11523.4 1
  93.0573 599032.2 82
  93.0699 32620.8 4
  95.0491 45435.7 6
  96.0809 12305.8 1
  103.0541 21589.5 2
  104.0495 17934.1 2
  104.0622 11391.9 1
  105.0336 12298.3 1
  105.0699 51254 7
  106.0651 1939207 266
  107.0729 612709.4 84
  108.0807 612218.9 84
  109.0648 98337.8 13
  115.0542 39596.8 5
  116.0495 76440.6 10
  117.0572 73907.8 10
  117.0699 39021.9 5
  118.0651 85218.6 11
  119.0365 26621.6 3
  119.073 71385.6 9
  119.0857 9745.6 1
  120.0808 61730.7 8
  121.0886 559391.9 76
  129.0698 10276.7 1
  130.0651 72709 9
  131.0728 8426.6 1
  131.0857 10930.3 1
  132.0444 63564.8 8
  132.0808 32069.2 4
  133.0887 11824.5 1
  134.06 229792.7 31
  134.0964 313020.4 43
  136.1121 266982.3 36
  143.0729 99988.9 13
  146.0599 47558.9 6
  146.0965 19955.8 2
  156.0809 22340.7 3
  158.0963 51472.6 7
  160.0758 25907.2 3
  161.0834 9938 1
  174.0915 22726.4 3
//