ACCESSION: MSBNK-Eawag-EQ01143007
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+
DATE: 2023.08.10
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11430
CH$NAME: Uvinul-LR
CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H26N2O4
CH$EXACT_MASS: 322.1893
CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N
CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3
CH$LINK: PUBCHEM
CID:78041312
CH$LINK: INCHIKEY
NPNDSRGIZUPLNP-UHFFFAOYSA-N
AC$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 120 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351
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 6.721 min
MS$FOCUSED_ION: BASE_PEAK 233.1283
MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965
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$SPLASH: splash10-014u-9600000000-a663a24029b8a28b2db9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.85
63.0229 C5H3+ 1 63.0229 0.18
65.0386 C5H5+ 1 65.0386 0.26
77.0386 C6H5+ 1 77.0386 0.8
78.0341 C5H4N+ 1 78.0338 3.12
78.0464 C6H6+ 1 78.0464 -0.34
79.0543 C6H7+ 1 79.0542 0.31
80.0496 C5H6N+ 1 80.0495 1.18
89.0385 C7H5+ 1 89.0386 -0.34
90.0339 C6H4N+ 1 90.0338 1
90.0464 C7H6+ 1 90.0464 0.04
91.0543 C7H7+ 1 91.0542 0.4
93.0574 C6H7N+ 1 93.0573 0.8
95.0492 C6H7O+ 1 95.0491 0.85
104.0496 C7H6N+ 1 104.0495 1
105.045 C6H5N2+ 1 105.0447 2.27
106.0654 C7H8N+ 1 106.0651 2.29
116.0495 C8H6N+ 1 116.0495 0.28
117.0452 C7H5N2+ 1 117.0447 3.7
117.0574 C8H7N+ 1 117.0573 0.48
118.0528 C7H6N2+ 1 118.0525 1.93
118.0654 C8H8N+ 1 118.0651 1.91
131.0607 C8H7N2+ 1 131.0604 2.14
143.0605 C9H7N2+ 1 143.0604 1.12
145.076 C9H9N2+ 1 145.076 0.09
157.0761 C10H9N2+ 1 157.076 0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
53.0386 978150.2 50
63.0229 2080730.1 108
65.0386 4624256 241
77.0386 4670777.5 243
78.0341 1109389.6 57
78.0464 1713997.9 89
79.0543 5893690.5 307
80.0496 1563964 81
89.0385 16846464 878
90.0339 2470012 128
90.0464 1333322 69
91.0543 19163262 999
93.0574 888199.8 46
95.0492 2851148.8 148
104.0496 2986516.8 155
105.045 5228119 272
106.0654 2955501.2 154
116.0495 18684156 974
117.0452 1743204.2 90
117.0574 5996029 312
118.0528 1789757.5 93
118.0654 3829266.8 199
131.0607 1630420.8 84
143.0605 2604358.2 135
145.076 2071241 107
157.0761 784567.4 40
//
