ACCESSION: MSBNK-Athens_Univ-AU258804
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.610 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$FOCUSED_ION: BASE_PEAK 317.1643
MS$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$SPLASH: splash10-002r-0910000000-1c28ab257b59e36931c4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0532 C9H7+ 1 115.0542 -8.49
  116.0696 C5H10NO2+ 1 116.0706 -8.75
  117.0693 C9H9+ 1 117.0699 -5.26
  118.0402 C8H6O+ 1 118.0413 -9.39
  118.0636 C5H10O3+ 2 118.0624 10.06
  119.0482 C8H7O+ 1 119.0491 -8.2
  119.0839 C9H11+ 1 119.0855 -14.06
  120.0564 C8H8O+ 1 120.057 -4.64
  121.0262 C7H5O2+ 1 121.0284 -18.27
  127.0527 C10H7+ 1 127.0542 -11.65
  128.0608 C10H8+ 1 128.0621 -9.79
  129.0686 C10H9+ 1 129.0699 -9.73
  130.0724 C9[13]CH9+ 1 130.0738 -10.81
  130.1233 C7H16NO+ 1 130.1226 4.76
  131.0487 C9H7O+ 1 131.0491 -3.01
  132.092 C10H12+ 1 132.0934 -10.21
  133.028 C8H5O2+ 1 133.0284 -3.19
  134.0344 C8H6O2+ 1 134.0362 -13.95
  135.0407 C8H7O2+ 1 135.0441 -24.84
  139.0529 C11H7+ 1 139.0542 -9.53
  141.0684 C11H9+ 1 141.0699 -10.67
  142.074 C10[13]CH9+ 1 142.0738 1.32
  144.0546 C10H8O+ 1 144.057 -16.33
  145.0508 C6H9O4+ 2 145.0495 8.77
  145.0615 C10H9O+ 1 145.0648 -22.84
  146.06 C9H8NO+ 2 146.06 -0.16
  147.1157 C11H15+ 1 147.1168 -7.58
  148.119 C10[13]CH15+ 1 148.1207 -11.42
  152.0606 C12H8+ 1 152.0621 -9.53
  153.0679 C11[13]CH8+ 1 153.066 12.59
  155.0588 C7H9NO3+ 1 155.0577 7.42
  155.0836 C12H11+ 1 155.0855 -12.37
  157.0632 C11H9O+ 1 157.0648 -10.4
  158.0705 C11H10O+ 1 158.0726 -13.21
  161.1303 C12H17+ 1 161.1325 -13.76
  162.0544 C9H8NO2+ 1 162.055 -3.2
  163.0617 C9H9NO2+ 1 163.0628 -6.66
  164.068 C8[13]CH9NO2+ 1 164.0667 7.81
  165.0681 C13H9+ 1 165.0699 -10.68
  166.0747 C13H10+ 1 166.0777 -17.93
  167.0829 C13H11+ 1 167.0855 -15.55
  168.056 C12H8O+ 1 168.057 -6.04
  169.0631 C12H9O+ 1 169.0648 -10.12
  170.0704 C12H10O+ 1 170.0726 -12.94
  176.0591 C14H8+ 1 176.0621 -16.9
  177.0701 C14H9+ 1 177.0699 1.15
  178.0754 C14H10+ 1 178.0777 -13.06
  181.063 C13H9O+ 1 181.0648 -10.14
  183.0795 C13H11O+ 1 183.0804 -4.88
  184.0838 C12[13]CH11O+ 1 184.0843 -2.94
  185.058 C12H9O2+ 1 185.0597 -9.2
  185.0943 C13H13O+ 1 185.0961 -9.48
  186.0662 C12H10O2+ 1 186.0675 -7.2
  193.0696 C10H11NO3+ 2 193.0733 -19.38
  193.0739 C10H11NO3+ 1 193.0733 2.87
  194.0708 C14H10O+ 1 194.0726 -9.55
  195.0789 C14H11O+ 1 195.0804 -7.67
  197.058 C13H9O2+ 1 197.0597 -8.54
  198.0667 C13H10O2+ 1 198.0675 -4.06
  199.0713 C13H11O2+ 1 199.0754 -20.27
  203.0688 C12H11O3+ 2 203.0703 -7.01
  211.0745 C14H11O2+ 1 211.0754 -3.92
  213.0537 C13H9O3+ 2 213.0546 -4.41
  214.0571 C12[13]CH9O3+ 1 214.0585 -6.6
  238.0838 C15H12NO2+ 1 238.0863 -10.33
  256.0954 C15H14NO3+ 1 256.0968 -5.7
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  115.0532 2208 149
  116.0696 404 27
  117.0693 776 52
  118.0402 1476 99
  118.0636 380 25
  119.0482 1260 85
  119.0839 828 56
  120.0564 2104 142
  121.0262 660 44
  127.0527 360 24
  128.0608 3080 208
  129.0686 7524 508
  130.0724 1080 73
  130.1233 1212 81
  131.0487 712 48
  132.092 1464 99
  133.028 372 25
  134.0344 1940 131
  135.0407 424 28
  139.0529 532 35
  141.0684 9268 626
  142.074 1720 116
  144.0546 472 31
  145.0508 376 25
  145.0615 756 51
  146.06 316 21
  147.1157 6900 466
  148.119 612 41
  152.0606 2824 191
  153.0679 460 31
  155.0588 840 56
  155.0836 768 51
  157.0632 4212 284
  158.0705 2116 143
  161.1303 352 23
  162.0544 548 37
  163.0617 2628 177
  164.068 416 28
  165.0681 4424 299
  166.0747 1208 81
  167.0829 1628 110
  168.056 924 62
  169.0631 3524 238
  170.0704 1696 114
  176.0591 720 48
  177.0701 1292 87
  178.0754 376 25
  181.063 928 62
  183.0795 2688 181
  184.0838 456 30
  185.058 6372 431
  185.0943 544 36
  186.0662 14768 999
  193.0696 528 35
  193.0739 388 26
  194.0708 636 43
  195.0789 1300 87
  197.058 764 51
  198.0667 1056 71
  199.0713 496 33
  203.0688 664 44
  211.0745 752 50
  213.0537 9856 666
  214.0571 1084 73
  238.0838 988 66
  256.0954 520 35
//