ACCESSION: MSBNK-Athens_Univ-AU258803
RECORD_TITLE: Fenoxycarb; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 10.634 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$FOCUSED_ION: BASE_PEAK 317.1641
MS$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: splash10-03dr-0940000000-60fbe687ff53a26a2c84
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.053 C9H7+ 1 115.0542 -10.53
116.0699 C5H10NO2+ 1 116.0706 -5.69
116.1057 C6H14NO+ 2 116.107 -11.36
118.0408 C8H6O+ 1 118.0413 -4.61
118.0642 C8H8N+ 2 118.0651 -8.21
119.0477 C8H7O+ 1 119.0491 -12.44
120.0566 C8H8O+ 1 120.057 -3.39
128.0609 C10H8+ 1 128.0621 -9.37
129.0691 C10H9+ 1 129.0699 -6.16
130.1219 C7H16NO+ 2 130.1226 -5.63
132.0941 C10H12+ 1 132.0934 5.64
133.0286 C8H5O2+ 1 133.0284 1.8
134.0348 C8H6O2+ 1 134.0362 -10.79
135.0413 C8H7O2+ 1 135.0441 -20.57
135.0673 C8H9NO+ 2 135.0679 -4.42
141.0691 C11H9+ 1 141.0699 -5.6
144.0555 C10H8O+ 1 144.057 -10.05
145.0623 C10H9O+ 1 145.0648 -16.96
146.0595 C9H8NO+ 2 146.06 -3.93
147.0619 C6H11O4+ 1 147.0652 -22.52
147.1155 C11H15+ 1 147.1168 -9.16
148.1192 C10[13]CH15+ 1 148.1207 -10.31
152.0619 C12H8+ 1 152.0621 -1.17
153.0679 C12H9+ 1 153.0699 -13.12
155.0606 C7H9NO3+ 1 155.0577 18.44
155.0841 C12H11+ 1 155.0855 -9.44
157.063 C11H9O+ 1 157.0648 -11.49
157.0993 C12H13+ 1 157.1012 -12.08
158.07 C11H10O+ 1 158.0726 -16.34
159.0791 C11H11O+ 1 159.0804 -8.58
161.1314 C12H17+ 1 161.1325 -6.53
162.0533 C9H8NO2+ 1 162.055 -10.14
163.0616 C9H9NO2+ 1 163.0628 -7.33
164.0643 C8[13]CH9NO2+ 1 164.0667 -14.68
165.0691 C13H9+ 1 165.0699 -4.55
166.074 C13H10+ 1 166.0777 -22.58
167.0844 C13H11+ 1 167.0855 -6.87
168.0539 C12H8O+ 1 168.057 -18.02
168.0864 C12[13]CH11+ 1 168.0894 -18.06
169.0634 C12H9O+ 1 169.0648 -8.12
170.0704 C12H10O+ 1 170.0726 -13.31
171.0781 C12H11O+ 1 171.0804 -13.9
177.0682 C14H9+ 1 177.0699 -9.32
178.0489 C9H8NO3+ 1 178.0499 -5.52
178.0733 C14H10+ 1 178.0777 -24.57
181.0642 C13H9O+ 1 181.0648 -3.2
182.0685 C13H10O+ 1 182.0726 -22.72
183.0801 C13H11O+ 1 183.0804 -2.06
184.0811 C12[13]CH11O+ 1 184.0843 -17.5
185.0588 C12H9O2+ 1 185.0597 -4.75
185.0949 C13H13O+ 1 185.0961 -6.34
186.0663 C12H10O2+ 1 186.0675 -6.64
187.0728 C12H11O2+ 1 187.0754 -13.61
188.0757 C11[13]CH11O2+ 1 188.0793 -18.91
193.0701 C10H11NO3+ 1 193.0733 -16.62
194.0745 C14H10O+ 1 194.0726 9.75
195.0802 C14H11O+ 1 195.0804 -1.35
196.0822 C13[13]CH11O+ 1 196.0843 -10.92
197.0691 C9H11NO4+ 1 197.0683 4.27
198.0669 C13H10O2+ 1 198.0675 -3.36
199.0717 C13H11O2+ 1 199.0754 -18.31
211.0744 C14H11O2+ 1 211.0754 -4.76
213.0538 C16H7N+ 2 213.0573 -16.57
213.0899 C14H13O2+ 1 213.091 -5.15
214.0582 C15[13]CH7N+ 1 214.0612 -13.96
214.0926 C13[13]CH13O2+ 1 214.0949 -10.71
215.0611 C14[13]C2H7N+ 1 215.0646 -15.99
221.0707 C11H11NO4+ 1 221.0683 11.23
223.0867 C11H13NO4+ 1 223.0839 12.35
238.0867 C15H12NO2+ 1 238.0863 1.69
239.0891 C14[13]CH12NO2+ 1 239.0902 -4.42
256.096 C15H14NO3+ 1 256.0968 -3.05
257.0998 C14[13]CH14NO3+ 1 257.1007 -3.77
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
115.053 580 29
116.0699 1640 82
116.1057 448 22
118.0408 1564 78
118.0642 484 24
119.0477 1116 55
120.0566 3484 174
128.0609 988 49
129.0691 2980 149
130.1219 3052 152
132.0941 396 19
133.0286 640 32
134.0348 2368 118
135.0413 420 21
135.0673 548 27
141.0691 3332 166
144.0555 464 23
145.0623 652 32
146.0595 788 39
147.0619 360 18
147.1155 5836 292
148.1192 364 18
152.0619 940 47
153.0679 436 21
155.0606 460 23
155.0841 632 31
157.063 1524 76
157.0993 756 37
158.07 664 33
159.0791 588 29
161.1314 336 16
162.0533 508 25
163.0616 13808 691
164.0643 1552 77
165.0691 2636 132
166.074 716 35
167.0844 3108 155
168.0539 304 15
168.0864 580 29
169.0634 4652 233
170.0704 1064 53
171.0781 424 21
177.0682 1344 67
178.0489 596 29
178.0733 340 17
181.0642 476 23
182.0685 408 20
183.0801 6264 313
184.0811 1092 54
185.0588 9688 485
185.0949 2256 113
186.0663 13940 698
187.0728 6376 319
188.0757 792 39
193.0701 1240 62
194.0745 560 28
195.0802 4028 201
196.0822 552 27
197.0691 816 40
198.0669 1740 87
199.0717 620 31
211.0744 7212 361
213.0538 19944 999
213.0899 4544 227
214.0582 2688 134
214.0926 980 49
215.0611 412 20
221.0707 752 37
223.0867 468 23
238.0867 2372 118
239.0891 676 33
256.096 17344 868
257.0998 3812 190
//
