ACCESSION: MSBNK-Eawag-EQ01143005
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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$SPLASH: splash10-0g4j-1920000000-60ee58c97f0294e39e1f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
73.0648 C4H9O+ 1 73.0648 0.53
79.0542 C6H7+ 1 79.0542 0.22
91.0543 C7H7+ 1 91.0542 1.32
92.0496 C6H6N+ 1 92.0495 1.03
104.0495 C7H6N+ 1 104.0495 0.56
105.0448 C6H5N2+ 1 105.0447 0.31
106.0655 C7H8N+ 1 106.0651 3.16
116.0496 C8H6N+ 1 116.0495 1
117.0574 C8H7N+ 1 117.0573 1.13
118.0651 C8H8N+ 1 118.0651 -0.16
120.0448 C7H6NO+ 1 120.0444 3.36
120.0809 C8H10N+ 1 120.0808 0.93
128.0498 C9H6N+ 1 128.0495 2.85
130.0651 C9H8N+ 1 130.0651 -0.34
131.073 C9H9N+ 1 131.073 0.25
132.045 C8H6NO+ 1 132.0444 4.25
132.0807 C9H10N+ 1 132.0808 -0.66
133.076 C8H9N2+ 1 133.076 -0.51
143.0603 C9H7N2+ 1 143.0604 -0.59
144.0445 C9H6NO+ 1 144.0444 0.43
145.076 C9H9N2+ 1 145.076 -0.02
146.06 C9H8NO+ 1 146.06 -0.49
147.0918 C9H11N2+ 1 147.0917 0.64
158.0838 C10H10N2+ 1 158.0838 -0.36
161.0705 C9H9N2O+ 1 161.0709 -2.99
173.0711 C10H9N2O+ 1 173.0709 0.82
173.1069 C11H13N2+ 1 173.1073 -2.4
175.1229 C11H15N2+ 1 175.123 -0.16
201.1023 C12H13N2O+ 1 201.1022 0.52
233.1283 C13H17N2O2+ 1 233.1285 -0.61
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
73.0648 6045874 137
79.0542 4137493.5 94
91.0543 7633559.5 173
92.0496 922434.2 20
104.0495 2864143 65
105.0448 2504135.5 56
106.0655 2003300.2 45
116.0496 14564698 331
117.0574 2252812.8 51
118.0651 11761449 267
120.0448 1034021.8 23
120.0809 1677565 38
128.0498 1147090 26
130.0651 1176232.6 26
131.073 947297 21
132.045 1638334.4 37
132.0807 1265058.4 28
133.076 2370799 53
143.0603 1919806.1 43
144.0445 2070536 47
145.076 19741560 448
146.06 18301526 416
147.0918 8428649 191
158.0838 1655957.1 37
161.0705 3727358.5 84
173.0711 43938600 999
173.1069 7857951 178
175.1229 1504174.4 34
201.1023 40404340 918
233.1283 10745017 244
//
