MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Athens_Univ-AU258805

Fenoxycarb; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU258805
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2588

CH$NAME: Fenoxycarb
CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19NO4
CH$EXACT_MASS: 301.1314081
CH$SMILES: CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1
CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
CH$LINK: CAS 79127-80-3
CH$LINK: CHEBI 5009
CH$LINK: KEGG C11078
CH$LINK: PUBCHEM CID:51605
CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 46739
CH$LINK: COMPTOX DTXSID7032393

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.601 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 317.1642
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-05rc-0900000000-0945eee56a27233aeecb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0539 C9H7+ 1 115.0542 -3.07
  117.0687 C9H9+ 1 117.0699 -9.86
  118.0414 C8H6O+ 1 118.0413 0.7
  119.0486 C8H7O+ 1 119.0491 -4.29
  119.086 C9H11+ 1 119.0855 4.12
  120.0566 C8H8O+ 1 120.057 -3.11
  127.0516 C10H7+ 1 127.0542 -20.29
  128.0614 C10H8+ 1 128.0621 -4.89
  129.0685 C10H9+ 1 129.0699 -10.59
  131.0493 C9H7O+ 1 131.0491 0.91
  132.0926 C10H12+ 1 132.0934 -5.8
  134.0341 C8H6O2+ 1 134.0362 -16.03
  139.054 C11H7+ 1 139.0542 -1.36
  141.0683 C11H9+ 1 141.0699 -11.38
  144.0547 C10H8O+ 1 144.057 -15.75
  145.0636 C10H9O+ 1 145.0648 -8.42
  147.1161 C11H15+ 1 147.1168 -5.28
  152.0611 C12H8+ 1 152.0621 -5.95
  153.0679 C12H9+ 1 153.0699 -12.68
  154.0764 C12H10+ 1 154.0777 -8.67
  155.0589 C7H9NO3+ 1 155.0577 8.06
  155.0822 C12H11+ 1 155.0855 -21.46
  157.0634 C11H9O+ 1 157.0648 -8.97
  158.071 C11H10O+ 1 158.0726 -10.24
  159.0794 C10[13]CH10O+ 1 159.0765 17.86
  165.0685 C13H9+ 1 165.0699 -8.19
  166.0739 C13H10+ 1 166.0777 -22.93
  167.0823 C13H11+ 1 167.0855 -19.33
  168.0563 C12H8O+ 1 168.057 -4.05
  169.0633 C12H9O+ 1 169.0648 -8.61
  170.0715 C12H10O+ 1 170.0726 -6.82
  176.0615 C14H8+ 1 176.0621 -2.93
  177.0687 C14H9+ 1 177.0699 -6.66
  181.0657 C13H9O+ 1 181.0648 4.91
  183.0791 C13H11O+ 1 183.0804 -7.39
  185.0589 C12H9O2+ 1 185.0597 -4.29
  186.0663 C12H10O2+ 1 186.0675 -6.67
  187.0693 C11[13]CH10O2+ 1 187.0714 -11.53
  194.0689 C14H10O+ 1 194.0726 -19.2
  195.0804 C14H11O+ 1 195.0804 -0.02
  197.0615 C13H9O2+ 1 197.0597 9.3
  198.064 C13H10O2+ 1 198.0675 -17.86
  213.0537 C13H9O3+ 2 213.0546 -4.48
  214.0571 C12[13]CH9O3+ 1 214.0585 -6.46
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  115.0539 4532 654
  117.0687 1484 214
  118.0414 864 124
  119.0486 752 108
  119.086 1008 145
  120.0566 796 114
  127.0516 392 56
  128.0614 5604 809
  129.0685 4984 719
  131.0493 644 93
  132.0926 2164 312
  134.0341 1028 148
  139.054 932 134
  141.0683 6916 999
  144.0547 460 66
  145.0636 1144 165
  147.1161 2776 400
  152.0611 2532 365
  153.0679 920 132
  154.0764 344 49
  155.0589 1144 165
  155.0822 564 81
  157.0634 4280 618
  158.071 2300 332
  159.0794 308 44
  165.0685 3676 530
  166.0739 1280 184
  167.0823 444 64
  168.0563 1400 202
  169.0633 1788 258
  170.0715 708 102
  176.0615 992 143
  177.0687 508 73
  181.0657 968 139
  183.0791 572 82
  185.0589 2044 295
  186.0663 6432 929
  187.0693 1252 180
  194.0689 304 43
  195.0804 468 67
  197.0615 752 108
  198.064 476 68
  213.0537 2132 307
  214.0571 428 61
//

system version 2.2.5
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo