ACCESSION: MSBNK-Eawag-EQ022906
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0fb9-2940000000-62ccbe8cbf092e07172a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.55
53.0386 C4H5+ 1 53.0386 0.63
55.0179 C3H3O+ 1 55.0178 0.52
55.0543 C4H7+ 1 55.0542 0.79
57.0699 C4H9+ 1 57.0699 0.41
67.9893 C3O2+ 1 67.9893 -0.3
68.9971 C3HO2+ 1 68.9971 -0.37
71.0856 C5H11+ 1 71.0855 0.89
75.0229 C6H3+ 1 75.0229 -0.22
77.0385 C6H5+ 1 77.0386 -0.47
81.0335 C5H5O+ 1 81.0335 -0.14
91.0543 C7H7+ 1 91.0542 1.24
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.41
101.0386 C8H5+ 1 101.0386 0.53
102.0464 C8H6+ 1 102.0464 -0.21
103.0543 C8H7+ 1 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.23
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.53
116.0497 C8H6N+ 1 116.0495 1.59
119.0492 C8H7O+ 1 119.0491 0.41
126.0337 C9H4N+ 1 126.0338 -1.15
128.0495 C9H6N+ 1 128.0495 -0.04
129.0336 C9H5O+ 1 129.0335 0.61
129.0447 C8H5N2+ 1 129.0447 -0.11
130.0285 C8H4NO+ 1 130.0287 -1.46
130.0399 C7H4N3+ 1 130.04 -0.41
146.0602 C9H8NO+ 1 146.06 1.16
150.0463 C12H6+ 1 150.0464 -0.48
151.0543 C12H7+ 1 151.0542 0.35
152.0621 C12H8+ 1 152.0621 0.25
153.0576 C11H7N+ 1 153.0573 1.89
153.07 C12H9+ 1 153.0699 0.87
154.0289 C10H4NO+ 1 154.0287 1.3
154.0399 C9H4N3+ 1 154.04 -0.22
155.0603 C10H7N2+ 1 155.0604 -0.55
157.0288 C10H5O2+ 1 157.0284 2.45
163.0538 C13H7+ 1 163.0542 -2.49
164.062 C13H8+ 1 164.0621 -0.31
165.0699 C13H9+ 1 165.0699 0.38
168.0571 C12H8O+ 1 168.057 0.5
169.0649 C12H9O+ 1 169.0648 0.35
175.0544 C14H7+ 1 175.0542 1.22
176.0621 C14H8+ 1 176.0621 0.5
177.0699 C14H9+ 1 177.0699 0.36
178.0777 C14H10+ 1 178.0777 0.1
179.0604 C12H7N2+ 1 179.0604 0.31
181.0649 C13H9O+ 1 181.0648 0.54
182.0965 C13H12N+ 1 182.0964 0.63
183.0807 C13H11O+ 1 183.0804 1.41
190.0647 C14H8N+ 1 190.0651 -2.19
193.0648 C14H9O+ 1 193.0648 0.04
194.0599 C13H8NO+ 1 194.06 -0.77
195.0806 C14H11O+ 1 195.0804 0.97
196.0757 C13H10NO+ 1 196.0757 0.3
201.0574 C15H7N+ 1 201.0573 0.49
202.0652 C15H8N+ 1 202.0651 0.27
203.073 C15H9N+ 1 203.073 0.29
204.0809 C15H10N+ 1 204.0808 0.76
205.0761 C14H9N2+ 1 205.076 0.51
206.0962 C15H12N+ 1 206.0964 -1.14
220.0758 C15H10NO+ 1 220.0757 0.63
232.0757 C16H10NO+ 1 232.0757 0.13
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
50.0151 346498.7 7
51.023 1377808.2 31
53.0022 312056.6 7
53.0386 3265717 74
55.0179 289091.1 6
55.0543 83895.3 1
57.0699 3199390 73
67.9893 79609.8 1
68.9971 636436.8 14
71.0856 430353.4 9
75.0229 883043.8 20
77.0385 4833874.5 110
81.0335 297871.4 6
91.0543 196110.2 4
94.0413 203458.5 4
95.0492 12489855 285
101.0386 417175.4 9
102.0464 62184.6 1
103.0543 302986.6 6
104.0495 5985549 136
105.0336 13219503 302
105.0448 6646101.5 152
116.0497 62555.5 1
119.0492 398295.4 9
126.0337 216761.8 4
128.0495 1455576.6 33
129.0336 2320444.2 53
129.0447 1511527.6 34
130.0285 48327.1 1
130.0399 243320.4 5
146.0602 75543.1 1
150.0463 244332 5
151.0543 3287130.5 75
152.0621 1441392.8 32
153.0576 69323 1
153.07 384329.1 8
154.0289 404617.8 9
154.0399 625448.2 14
155.0603 189831.5 4
157.0288 197312.9 4
163.0538 214973.3 4
164.062 231976.8 5
165.0699 1011602.1 23
168.0571 108138.8 2
169.0649 8832748 202
175.0544 617840.3 14
176.0621 41560720 951
177.0699 13413483 307
178.0777 8299597.5 189
179.0604 2853778 65
181.0649 220784.2 5
182.0965 91122.2 2
183.0807 94984.1 2
190.0647 95734.1 2
193.0648 662146.6 15
194.0599 169817.8 3
195.0806 533909.7 12
196.0757 238230.1 5
201.0574 1515917 34
202.0652 2536594 58
203.073 43646988 999
204.0809 8939677 204
205.0761 1261926.8 28
206.0962 100631.8 2
220.0758 2457757.2 56
232.0757 631489.4 14
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