ACCESSION: MSBNK-Eawag-EQ01138008
RECORD_TITLE: Mandestrobin; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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: splash10-00kf-9300000000-9f4c74dffe1a984a297b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.41
53.0386 C4H5+ 1 53.0386 1.22
58.0288 C2H4NO+ 1 58.0287 0.77
63.0229 C5H3+ 1 63.0229 -0.71
65.0385 C5H5+ 1 65.0386 -0.76
77.0385 C6H5+ 1 77.0386 -0.41
78.0462 C6H6+ 1 78.0464 -2.03
79.0543 C6H7+ 1 79.0542 1.04
89.0384 C7H5+ 1 89.0386 -1.49
90.0463 C7H6+ 1 90.0464 -1.1
91.0542 C7H7+ 1 91.0542 -0.64
95.0492 C6H7O+ 1 95.0491 0.89
103.0542 C8H7+ 1 103.0542 -0.15
105.0701 C8H9+ 1 105.0699 2.01
115.0545 C9H7+ 1 115.0542 1.98
116.0496 C8H6N+ 1 116.0495 1.5
117.0573 C8H7N+ 1 117.0573 -0.38
118.065 C8H8N+ 1 118.0651 -1.32
119.0489 C8H7O+ 1 119.0491 -1.94
130.0651 C9H8N+ 1 130.0651 -0.53
131.073 C9H9N+ 1 131.073 0.07
132.081 C9H10N+ 1 132.0808 2.05
165.07 C13H9+ 1 165.0699 0.56
178.078 C14H10+ 1 178.0777 1.71
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
51.0229 2886217.8 43
53.0386 1968750.6 29
58.0288 1363319.5 20
63.0229 1608333.1 24
65.0385 47369872 715
77.0385 7875681 118
78.0462 2547456.8 38
79.0543 2051881.1 30
89.0384 7936405 119
90.0463 13541798 204
91.0542 66143792 999
95.0492 1645545 24
103.0542 5071925.5 76
105.0701 1514115.1 22
115.0545 2164534 32
116.0496 4971427 75
117.0573 15874219 239
118.065 3255014.2 49
119.0489 1508435.4 22
130.0651 4993446.5 75
131.073 6760391.5 102
132.081 2197765 33
165.07 4830846.5 72
178.078 1833355.4 27
//
