ACCESSION: MSBNK-UFZ-UF406402
RECORD_TITLE: Flurtamone; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4064
CH$NAME: Flurtamone
CH$NAME: 5-(Methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H14F3NO2
CH$EXACT_MASS: 333.0977
CH$SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
CH$LINK: CAS
96525-23-4
CH$LINK: PUBCHEM
CID:91755
CH$LINK: INCHIKEY
NYRMIJKDBAQCHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82853
CH$LINK: COMPTOX
DTXSID5058228
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.282 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.121
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-004i-0970000000-dda835fe07172f455bcf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 1 77.0386 -1.27
91.0542 C7H7+ 1 91.0542 0.13
103.0542 C8H7+ 1 103.0542 -0.44
105.0334 C7H5O+ 1 105.0335 -0.77
118.065 C8H8N+ 1 118.0651 -0.92
120.0807 C8H10N+ 1 120.0808 -0.58
131.0487 C9H7O+ 1 131.0491 -3.32
159.0415 C8H6F3+ 1 159.0416 -0.44
165.0698 C13H9+ 1 165.0699 -0.19
167.0309 C9H5F2O+ 2 167.0303 3.36
171.0417 C9H6F3+ 1 171.0416 0.4
173.0213 C8H4F3O+ 1 173.0209 2.42
178.0776 C14H10+ 1 178.0777 -0.71
180.0618 C10H8F2N+ 1 180.0619 -0.66
180.0933 C14H12+ 1 180.0934 -0.51
188.0679 C9H9F3N+ 1 188.0682 -1.47
189.0695 C15H9+ 1 189.0699 -1.78
196.0683 C14H9F+ 1 196.0683 -0.08
197.0209 C10H4F3O+ 1 197.0209 -0.06
207.0603 C15H8F+ 1 207.0605 -0.57
209.076 C15H10F+ 1 209.0761 -0.59
210.0528 C11H7F3N+ 1 210.0525 1.22
214.0586 C14H8F2+ 1 214.0589 -1.06
225.0166 C11H4F3O2+ 1 225.0158 3.48
227.0666 C15H9F2+ 1 227.0667 -0.53
228.0631 C11H9F3NO+ 1 228.0631 0.21
229.0827 C15H11F2+ 2 229.0823 1.71
237.0706 C16H10FO+ 1 237.071 -1.61
246.065 C15H9F3+ 1 246.0651 -0.31
247.0728 C15H10F3+ 1 247.0729 -0.31
255.0618 C16H9F2O+ 2 255.0616 0.97
257.0777 C16H11F2O+ 2 257.0772 1.73
259.0734 C16H10F3+ 1 259.0729 2.05
275.0677 C16H10F3O+ 1 275.0678 -0.56
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
77.0385 107362.7 48
91.0542 14042 6
103.0542 66163.7 30
105.0334 469915.3 214
118.065 20055.5 9
120.0807 171645.6 78
131.0487 4399.5 2
159.0415 13284.3 6
165.0698 24117.2 10
167.0309 6192.8 2
171.0417 36909.7 16
173.0213 6839.3 3
178.0776 2190938.2 999
180.0618 4640 2
180.0933 3509.5 1
188.0679 5432.7 2
189.0695 11362.5 5
196.0683 40379.6 18
197.0209 74704.9 34
207.0603 393218.6 179
209.076 39524.2 18
210.0528 6681.6 3
214.0586 30615.4 13
225.0166 7076.9 3
227.0666 1357393.6 618
228.0631 4006 1
229.0827 6227.9 2
237.0706 3796.4 1
246.065 154398.2 70
247.0728 472259.8 215
255.0618 9689.3 4
257.0777 4594.7 2
259.0734 10585.6 4
275.0677 53960.3 24
//
