ACCESSION: MSBNK-Eawag-EQ022909
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-0udi-8900000000-a37350ee7b63628ea972
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.97
51.023 C4H3+ 1 51.0229 1.05
52.0182 C3H2N+ 1 52.0182 -0.3
52.0308 C4H4+ 1 52.0308 0.74
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 0.25
53.9974 C2NO+ 1 53.9974 -0.37
63.023 C5H3+ 1 63.0229 0.37
65.0022 C4HO+ 1 65.0022 -0.02
65.0385 C5H5+ 1 65.0386 -0.56
68.997 C3HO2+ 1 68.9971 -1.68
74.0151 C6H2+ 1 74.0151 -0.29
75.0229 C6H3+ 1 75.0229 -0.35
76.0181 C5H2N+ 1 76.0182 -0.47
76.0307 C6H4+ 1 76.0308 -0.28
77.0385 C6H5+ 1 77.0386 -0.47
78.0464 C6H6+ 1 78.0464 0.36
81.0334 C5H5O+ 1 81.0335 -1
87.0229 C7H3+ 1 87.0229 0.27
89.0386 C7H5+ 1 89.0386 0.49
91.0544 C7H7+ 1 91.0542 2.34
95.0492 C6H7O+ 1 95.0491 0.2
98.0152 C8H2+ 1 98.0151 0.49
99.0229 C8H3+ 1 99.0229 0.14
100.0181 C7H2N+ 1 100.0182 -0.35
100.0308 C8H4+ 1 100.0308 0.78
101.0385 C8H5+ 1 101.0386 -0.46
102.0464 C8H6+ 1 102.0464 0.08
105.0448 C6H5N2+ 1 105.0447 0.53
110.0154 C9H2+ 1 110.0151 2.44
111.0228 C9H3+ 1 111.0229 -0.78
113.0386 C9H5+ 1 113.0386 0.12
115.0544 C9H7+ 1 115.0542 1.25
122.0151 C10H2+ 1 122.0151 -0.26
123.0229 C10H3+ 1 123.0229 -0.05
124.0308 C10H4+ 1 124.0308 0.15
125.0387 C10H5+ 1 125.0386 0.99
126.0464 C10H6+ 1 126.0464 0.3
127.0417 C9H5N+ 1 127.0417 0.39
127.0542 C10H7+ 1 127.0542 -0.13
128.0621 C10H8+ 1 128.0621 0.69
129.034 C9H5O+ 1 129.0335 4.02
129.0447 C8H5N2+ 1 129.0447 -0.27
137.0387 C11H5+ 1 137.0386 1.12
139.0542 C11H7+ 1 139.0542 -0.05
140.0498 C10H6N+ 1 140.0495 2.17
145.0651 C10H9O+ 1 145.0648 2.27
149.0387 C12H5+ 1 149.0386 0.69
150.0465 C12H6+ 1 150.0464 0.52
151.0419 C11H5N+ 1 151.0417 1.78
151.0543 C12H7+ 1 151.0542 0.62
152.0621 C12H8+ 1 152.0621 0.45
153.0572 C11H7N+ 1 153.0573 -0.53
155.0602 C10H7N2+ 1 155.0604 -0.8
162.0465 C13H6+ 1 162.0464 0.48
163.0543 C13H7+ 1 163.0542 0.33
164.0501 C12H6N+ 1 164.0495 3.93
167.0491 C12H7O+ 1 167.0491 -0.25
169.0648 C12H9O+ 1 169.0648 0.29
174.0465 C14H6+ 1 174.0464 0.51
175.0419 C13H5N+ 1 175.0417 1.54
175.054 C14H7+ 1 175.0542 -1.29
176.0621 C14H8+ 1 176.0621 0.5
177.0574 C13H7N+ 1 177.0573 0.28
177.0695 C14H9+ 1 177.0699 -2.24
179.0487 C13H7O+ 1 179.0491 -2.3
179.0605 C12H7N2+ 1 179.0604 0.76
185.0599 C12H9O2+ 1 185.0597 0.94
193.0648 C14H9O+ 1 193.0648 0.2
194.0602 C13H8NO+ 1 194.06 0.98
201.0574 C15H7N+ 1 201.0573 0.39
202.0647 C15H8N+ 1 202.0651 -2.06
203.0605 C14H7N2+ 1 203.0604 0.52
204.0557 C13H6N3+ 1 204.0556 0.33
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0151 5965743 448
51.023 13280479 999
52.0182 65168.4 4
52.0308 187797.3 14
53.0022 435933.1 32
53.0386 1314516.6 98
53.9974 85965.8 6
61.0073 179858.1563 13
62.0151 192588.9063 14
63.023 848236.1 63
65.0022 351405.8 26
65.0385 202260.5 15
68.997 89801.4 6
74.0151 3329110.8 250
75.0229 4631067.5 348
76.0181 236347.2 17
76.0307 1377365.9 103
77.0385 3467540.5 260
78.0464 665570.6 50
81.0334 51237.9 3
86.015 417439.5 31
87.0229 822325.2 61
89.0386 502832.2 37
91.0544 41892.5 3
95.0492 4193314.2 315
98.0152 2754611.8 207
99.0103 212578.6719 15
99.0229 1747232.1 131
100.0181 233185.8 17
100.0308 657976.7 49
101.0385 75832.1 5
102.0464 1883559 141
105.0448 2472576.2 185
110.0154 391547.2 29
111.0228 345024.7 25
113.0386 202409.8 15
115.0544 519486.6 39
122.0151 590793.9 44
123.0229 870816.6 65
124.0308 451974.1 33
125.0387 831647.2 62
126.0464 2735077.2 205
127.0417 173352.8 13
127.0542 248095.9 18
128.0621 517017.6 38
129.034 45596.3 3
129.0447 278519.2 20
137.0387 211677.6 15
139.0542 593347.2 44
140.0498 53687.4 4
145.0651 65278.4 4
149.0387 1143383.5 86
150.0465 12903378 970
151.0419 340300.6 25
151.0543 697890.6 52
152.0621 1255282.4 94
153.0572 66062.3 4
155.0602 215062.2 16
162.0465 99797.5 7
163.0543 617317.8 46
164.0501 63411.2 4
167.0491 639581.2 48
169.0648 2453490.8 184
173.0387 160106.9063 12
174.0465 3812309.8 286
175.0419 862439.3 64
175.054 657347.4 49
176.0621 4366221 328
177.0574 483585.7 36
177.0695 69693 5
179.0487 69263.2 5
179.0605 813379.8 61
185.0599 634738.8 47
193.0648 1485112.4 111
194.0602 382098.2 28
201.0574 1606593.1 120
202.0647 44733.2 3
203.0605 470399 35
204.0557 394754.6 29
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