ACCESSION: MSBNK-Eawag-EQ022904
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 229

CH$NAME: Octocrylene
CH$NAME: [(2R)-2-ethylhexyl] 2-cyano-3,3-diphenylprop-2-enoate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₄H₂₇NO₂
CH$EXACT_MASS: 361.20418
CH$SMILES: C(\c1ccccc1)(c1ccccc1)=C(/C(OC[C@@H](CCCC)CC)=O)C#N
CH$IUPAC: InChI=1S/C24H27NO2/c1-3-5-12-19(4-2)18-27-24(26)22(17-25)23(20-13-8-6-9-14-20)21-15-10-7-11-16-21/h6-11,13-16,19H,3-5,12,18H2,1-2H3/t19-/m1/s1
CH$LINK: CAS 6197-30-4
CH$LINK: PUBCHEM CID:40424580
CH$LINK: INCHIKEY FMJSMJQBSVNSBF-LJQANCHMSA-N

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 17.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 250.086
MS$FOCUSED_ION: PRECURSOR_M/Z 362.2115
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 1.9.6

PK$SPLASH: splash10-0zgi-1590000000-7f44ba49406272b24dd9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0228 C4H3+ 1 51.0229 -1.5
  53.0022 C3HO+ 1 53.0022 -0.4
  53.0386 C4H5+ 1 53.0386 0.06
  57.0699 C4H9+ 1 57.0699 0.23
  68.9972 C3HO2+ 1 68.9971 0.64
  71.0855 C5H11+ 1 71.0855 -0.1
  77.0384 C6H5+ 1 77.0386 -1.64
  95.0492 C6H7O+ 1 95.0491 0.41
  103.0543 C8H7+ 1 103.0542 1
  104.0495 C7H6N+ 1 104.0495 0.23
  105.0336 C7H5O+ 1 105.0335 0.56
  116.0494 C8H6N+ 1 116.0495 -1.08
  128.0494 C9H6N+ 1 128.0495 -0.75
  129.0335 C9H5O+ 1 129.0335 -0.09
  130.0289 C8H4NO+ 1 130.0287 1
  146.06 C9H8NO+ 1 146.06 -0.41
  147.044 C9H7O2+ 1 147.0441 -0.04
  151.0542 C12H7+ 1 151.0542 -0.37
  153.0699 C12H9+ 1 153.0699 0.09
  154.0288 C10H4NO+ 1 154.0287 0.39
  157.0285 C10H5O2+ 1 157.0284 0.79
  165.0702 C13H9+ 1 165.0699 1.96
  169.0649 C12H9O+ 1 169.0648 0.82
  175.0389 C10H7O3+ 1 175.039 -0.23
  176.0621 C14H8+ 1 176.0621 0.39
  177.07 C14H9+ 1 177.0699 0.41
  178.0778 C14H10+ 1 178.0777 0.27
  179.0605 C12H7N2+ 1 179.0604 0.64
  179.0856 C14H11+ 1 179.0855 0.13
  181.065 C13H9O+ 1 181.0648 1.21
  182.0965 C13H12N+ 1 182.0964 0.46
  183.0805 C13H11O+ 1 183.0804 0.16
  195.0806 C14H11O+ 1 195.0804 1.02
  196.076 C13H10NO+ 1 196.0757 1.53
  201.0571 C15H7N+ 1 201.0573 -0.9
  202.0653 C15H8N+ 1 202.0651 0.66
  203.073 C15H9N+ 1 203.073 0.29
  204.081 C15H10N+ 1 204.0808 0.85
  205.0655 C15H9O+ 1 205.0648 3.5
  205.0761 C14H9N2+ 1 205.076 0.37
  206.0966 C15H12N+ 1 206.0964 1.04
  207.0802 C15H11O+ 1 207.0804 -1.02
  208.0761 C14H10NO+ 1 208.0757 2.11
  220.0755 C15H10NO+ 1 220.0757 -0.68
  222.0917 C15H12NO+ 1 222.0913 1.44
  231.0672 C16H9NO+ 1 231.0679 -2.92
  232.0759 C16H10NO+ 1 232.0757 0.69
  236.1068 C16H14NO+ 1 236.107 -1.02
  250.0863 C16H12NO2+ 1 250.0863 0.22
  264.1027 C17H14NO2+ 1 264.1019 3.16
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  51.0228 111554.2 1
  53.0022 201883.6 3
  53.0386 773468.7 12
  57.0699 7342212.5 115
  68.9972 666063 10
  71.0855 3353521.8 52
  77.0384 1304219.9 20
  95.0492 2210618.2 34
  103.0543 368242.9 5
  104.0495 4132281.2 64
  105.0336 42641436 669
  116.0494 71551.8 1
  128.0494 835323.2 13
  129.0335 1773601.4 27
  130.0289 252310.1 3
  146.06 84407.1 1
  147.044 779867.9 12
  151.0542 202668.8 3
  153.0699 579876.3 9
  154.0288 720542.8 11
  157.0285 1355325.1 21
  165.0702 758195.4 11
  169.0649 365523.9 5
  175.0389 218587.6 3
  176.0621 4635544 72
  177.07 18213680 286
  178.0778 3482264.2 54
  179.0605 73306.6 1
  179.0856 1222411 19
  181.065 611613.5 9
  182.0965 1123093.6 17
  183.0805 104578.1 1
  195.0806 2156920.8 33
  196.076 257902.1 4
  201.0571 210469.7 3
  202.0653 907099.1 14
  203.073 18167344 285
  204.081 63583432 999
  205.0655 411237.3 6
  205.0761 5527579 86
  206.0966 1968835.2 30
  207.0802 214425.9 3
  208.0761 68476.3 1
  220.0755 589315.8 9
  222.0917 864461.1 13
  231.0672 64901.3 1
  232.0759 41002680 644
  236.1068 109628.4 1
  250.0863 1977628.9 31
  264.1027 70865.1 1
//