ACCESSION: MSBNK-Eawag-EQ022905
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-0ufr-1960000000-6c3ee0db74b3bb7fe49a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.63
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.16
55.0542 C4H7+ 1 55.0542 0.24
57.0699 C4H9+ 1 57.0699 0.23
67.9893 C3O2+ 1 67.9893 -0.3
68.9971 C3HO2+ 1 68.9971 0.06
71.0855 C5H11+ 1 71.0855 -0.1
75.0229 C6H3+ 1 75.0229 0.31
77.0385 C6H5+ 1 77.0386 -0.47
81.0335 C5H5O+ 1 81.0335 -0.14
91.0543 C7H7+ 1 91.0542 1.24
94.0414 C6H6O+ 1 94.0413 0.68
95.0492 C6H7O+ 1 95.0491 0.3
101.0386 C8H5+ 1 101.0386 0.13
103.0542 C8H7+ 1 103.0542 0.13
104.0495 C7H6N+ 1 104.0495 0.14
105.0335 C7H5O+ 1 105.0335 0.46
105.0447 C6H5N2+ 1 105.0447 0.24
116.0496 C8H6N+ 1 116.0495 1.16
119.0492 C8H7O+ 1 119.0491 0.83
128.0495 C9H6N+ 1 128.0495 0.42
129.0335 C9H5O+ 1 129.0335 -0.01
129.0446 C8H5N2+ 1 129.0447 -0.97
130.0288 C8H4NO+ 1 130.0287 0.23
146.06 C9H8NO+ 1 146.06 -0.41
147.0442 C9H7O2+ 1 147.0441 0.91
151.0543 C12H7+ 1 151.0542 0.62
152.0622 C12H8+ 1 152.0621 1.17
153.0699 C12H9+ 1 153.0699 0.28
154.0289 C10H4NO+ 1 154.0287 0.78
154.0397 C9H4N3+ 1 154.04 -1.52
157.0285 C10H5O2+ 1 157.0284 0.47
164.0619 C13H8+ 1 164.0621 -0.86
165.0698 C13H9+ 1 165.0699 -0.28
169.0649 C12H9O+ 1 169.0648 0.35
174.0468 C14H6+ 1 174.0464 2.46
175.0392 C10H7O3+ 1 175.039 1.14
175.0545 C14H7+ 1 175.0542 1.33
176.0621 C14H8+ 1 176.0621 0.5
177.0699 C14H9+ 1 177.0699 0.36
178.0777 C14H10+ 1 178.0777 -0.01
179.0602 C12H7N2+ 1 179.0604 -0.86
179.0856 C14H11+ 1 179.0855 0.13
181.0651 C13H9O+ 1 181.0648 1.76
182.0966 C13H12N+ 1 182.0964 1.12
189.0691 C15H9+ 1 189.0699 -3.95
193.0651 C14H9O+ 1 193.0648 1.5
195.0806 C14H11O+ 1 195.0804 0.81
196.0758 C13H10NO+ 1 196.0757 0.46
201.0573 C15H7N+ 1 201.0573 0.05
202.0653 C15H8N+ 1 202.0651 0.81
203.073 C15H9N+ 1 203.073 0.29
204.0809 C15H10N+ 1 204.0808 0.71
205.0656 C15H9O+ 1 205.0648 4.14
205.0761 C14H9N2+ 1 205.076 0.27
206.0966 C15H12N+ 1 206.0964 0.94
220.0756 C15H10NO+ 1 220.0757 -0.46
222.0912 C15H12NO+ 1 222.0913 -0.68
232.0758 C16H10NO+ 1 232.0757 0.52
250.086 C16H12NO2+ 1 250.0863 -1.06
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
50.0151 94637.1 2
53.0022 304965.1 7
53.0386 2579089.8 63
53.9975 43780.6 1
55.0179 103953.5 2
55.0542 106790.8 2
57.0699 5514367 135
67.9893 86293.5 2
68.9971 880298.6 21
71.0855 1573776 38
75.0229 255377 6
77.0385 3198067.8 78
81.0335 113741.1 2
91.0543 189315.4 4
94.0414 103495.9 2
95.0492 7439682.5 182
101.0386 183222.3 4
103.0542 299197.9 7
104.0495 6077739.5 149
105.0335 30159366 740
105.0447 4451334.5 109
116.0496 92055.2 2
119.0492 237134.2 5
128.0495 1509103.8 37
129.0335 2671851.8 65
129.0446 880726.8 21
130.0288 234571.4 5
146.06 188914 4
147.0442 101263 2
151.0543 1492686.1 36
152.0622 281798.7 6
153.0699 882742.5 21
154.0289 678085.4 16
154.0397 354153.8 8
157.0285 640203 15
164.0619 227077.9 5
165.0698 826101.4 20
169.0649 3436716 84
174.0468 71393.3 1
175.0392 100272.2 2
175.0545 287989.9 7
176.0621 25563546 627
177.0699 28852108 707
178.0777 7133381 175
179.0602 981054.8 24
179.0856 390937.8 9
181.0651 488862.2 11
182.0966 342854.9 8
189.0691 82796.3 2
193.0651 282351.5 6
195.0806 1673041.5 41
196.0758 485454.3 11
201.0573 560442.1 13
202.0653 1422282.8 34
203.073 40714916 999
204.0809 34910692 856
205.0656 298572.1 7
205.0761 4405998.5 108
206.0966 821881.3 20
220.0756 1211832.5 29
222.0912 90556.5 2
232.0758 7709371.5 189
250.086 106834.7 2
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