ACCESSION: MSBNK-Eawag-EQ01138006
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11380
CH$NAME: Mandestrobin
CH$NAME: 2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxy-N-methylacetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H23NO3
CH$EXACT_MASS: 313.1678
CH$SMILES: CC1=CC(=C(C=C1)C)OCC2=CC=CC=C2C(C(=O)NC)OC
CH$IUPAC: InChI=1S/C19H23NO3/c1-13-9-10-14(2)17(11-13)23-12-15-7-5-6-8-16(15)18(22-4)19(21)20-3/h5-11,18H,12H2,1-4H3,(H,20,21)
CH$LINK: CAS
173662-97-0
CH$LINK: CHEBI
83208
CH$LINK: PUBCHEM
CID:10935908
CH$LINK: INCHIKEY
PDPWCKVFIFAQIQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9111144
AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-341
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.127 min
MS$FOCUSED_ION: BASE_PEAK 314.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 314.1751
MS$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$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-00l6-4900000000-3e897c7eb92e50bf29f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0286 C2H4NO+ 1 58.0287 -2.46
65.0384 C5H5+ 1 65.0386 -2.05
79.0542 C6H7+ 1 79.0542 -0.89
91.0541 C7H7+ 1 91.0542 -0.89
103.0541 C8H7+ 1 103.0542 -1.11
105.0697 C8H9+ 1 105.0699 -1.62
106.0416 C7H6O+ 1 106.0413 3.04
109.0643 C7H9O+ 1 109.0648 -4.37
115.0543 C9H7+ 1 115.0542 0.33
117.0572 C8H7N+ 1 117.0573 -0.57
118.0417 C8H6O+ 1 118.0413 2.93
118.0654 C8H8N+ 1 118.0651 1.91
119.0492 C8H7O+ 1 119.0491 0.12
130.0653 C9H8N+ 1 130.0651 1.11
131.0728 C9H9N+ 1 131.073 -0.86
132.0807 C9H10N+ 1 132.0808 -0.49
144.081 C10H10N+ 1 144.0808 1.24
145.0522 C9H7NO+ 1 145.0522 0.03
147.068 C9H9NO+ 1 147.0679 0.77
160.0759 C10H10NO+ 1 160.0757 1.09
165.0701 C13H9+ 1 165.0699 1.4
180.0933 C14H12+ 1 180.0934 -0.13
208.0886 C15H12O+ 1 208.0883 1.57
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
58.0286 660751.5 8
65.0384 1834977.9 24
79.0542 839549.9 11
91.0541 74440872 999
103.0541 6458501.5 86
105.0697 6508064 87
106.0416 787588 10
109.0643 1401220.8 18
115.0543 2668687.5 35
117.0572 21081534 282
118.0417 689532.4 9
118.0654 2610932.8 35
119.0492 49934560 670
130.0653 1111828.2 14
131.0728 6394417 85
132.0807 45312052 608
144.081 826842.3 11
145.0522 1148817.4 15
147.068 2035144.2 27
160.0759 4021961.8 53
165.0701 3323403.5 44
180.0933 1638769.6 21
208.0886 2013031 27
//
