ACCESSION: MSBNK-Eawag-EQ01143008
RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$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$SPLASH: splash10-00ku-9200000000-a0e47860f0755e74270d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.21
  53.0385 C4H5+ 1 53.0386 -0.52
  54.0339 C3H4N+ 1 54.0338 1.28
  63.023 C5H3+ 1 63.0229 0.66
  64.0183 C4H2N+ 1 64.0182 1.78
  65.0385 C5H5+ 1 65.0386 -1.03
  77.0386 C6H5+ 1 77.0386 0.3
  78.034 C5H4N+ 1 78.0338 2.34
  78.0465 C6H6+ 1 78.0464 0.74
  79.0544 C6H7+ 1 79.0542 1.76
  80.0493 C5H6N+ 1 80.0495 -1.59
  89.0386 C7H5+ 1 89.0386 0
  90.0465 C7H6+ 1 90.0464 0.71
  91.0542 C7H7+ 1 91.0542 -0.6
  93.0575 C6H7N+ 1 93.0573 1.86
  95.0489 C6H7O+ 1 95.0491 -2.36
  104.0497 C7H6N+ 1 104.0495 2.54
  105.0447 C6H5N2+ 1 105.0447 0.09
  106.0652 C7H8N+ 1 106.0651 0.93
  116.0495 C8H6N+ 1 116.0495 0.28
  117.0574 C8H7N+ 1 117.0573 0.74
  118.0648 C8H8N+ 1 118.0651 -3.13
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  51.0229 3453011 156
  53.0385 1515014.2 68
  54.0339 1049629.4 47
  63.023 6455177 292
  64.0183 906810.5 41
  65.0385 10381420 470
  77.0386 6501801 294
  78.034 1735231.5 78
  78.0465 2156046.5 97
  79.0544 2871977.8 130
  80.0493 1715116.1 77
  89.0386 22057304 999
  90.0465 2870915.2 130
  91.0542 11508240 521
  93.0575 1234765.9 55
  95.0489 3386394.5 153
  104.0497 2005514 90
  105.0447 3526235 159
  106.0652 1350622.8 61
  116.0495 7452069.5 337
  117.0574 3698811.5 167
  118.0648 1578898.9 71
//