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
//