ACCESSION: MSBNK-Eawag-EQ022908
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0ufr-4900000000-955dd30cdcccf456ac25
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.66
52.0183 C3H2N+ 1 52.0182 1.43
52.0309 C4H4+ 1 52.0308 3.05
53.0022 C3HO+ 1 53.0022 1.11
53.0386 C4H5+ 1 53.0386 0.44
53.9975 C2NO+ 1 53.9974 0.55
55.0179 C3H3O+ 1 55.0178 0.89
55.0542 C4H7+ 1 55.0542 -0.67
57.0699 C4H9+ 1 57.0699 0.41
63.023 C5H3+ 1 63.0229 0.37
65.0022 C4HO+ 1 65.0022 0.29
65.0386 C5H5+ 1 65.0386 0.05
68.9971 C3HO2+ 1 68.9971 -0.23
74.015 C6H2+ 1 74.0151 -1.1
75.0229 C6H3+ 1 75.0229 -0.62
76.0181 C5H2N+ 1 76.0182 -0.73
76.0307 C6H4+ 1 76.0308 -0.94
77.0385 C6H5+ 1 77.0386 -0.73
78.0464 C6H6+ 1 78.0464 0.11
81.0335 C5H5O+ 1 81.0335 0.23
87.0229 C7H3+ 1 87.0229 -0.19
89.0386 C7H5+ 1 89.0386 0.49
91.0542 C7H7+ 1 91.0542 -0.29
94.0413 C6H6O+ 1 94.0413 0.15
95.0492 C6H7O+ 1 95.0491 0.2
98.015 C8H2+ 1 98.0151 -1.04
99.0229 C8H3+ 1 99.0229 -0.17
100.0181 C7H2N+ 1 100.0182 -0.55
100.0307 C8H4+ 1 100.0308 -0.92
101.0386 C8H5+ 1 101.0386 -0.16
102.0464 C8H6+ 1 102.0464 0.18
103.0544 C8H7+ 1 103.0542 1.88
104.0494 C7H6N+ 1 104.0495 -0.44
105.0447 C6H5N2+ 1 105.0447 0.24
110.0152 C9H2+ 1 110.0151 1.17
111.023 C9H3+ 1 111.0229 1.02
113.0386 C9H5+ 1 113.0386 0.56
115.0543 C9H7+ 1 115.0542 0.46
119.0493 C8H7O+ 1 119.0491 1.33
122.0153 C10H2+ 1 122.0151 1.3
123.0229 C10H3+ 1 123.0229 -0.38
124.031 C10H4+ 1 124.0308 1.68
125.0387 C10H5+ 1 125.0386 0.75
126.0465 C10H6+ 1 126.0464 0.46
127.0416 C9H5N+ 1 127.0417 -0.4
127.0542 C10H7+ 1 127.0542 0.03
128.0621 C10H8+ 1 128.0621 0.06
129.0334 C9H5O+ 1 129.0335 -0.94
129.0448 C8H5N2+ 1 129.0447 0.35
137.0386 C11H5+ 1 137.0386 -0.12
139.0543 C11H7+ 1 139.0542 0.53
140.0495 C10H6N+ 1 140.0495 0.25
143.049 C10H7O+ 1 143.0491 -0.85
145.065 C10H9O+ 1 145.0648 1.65
149.0387 C12H5+ 1 149.0386 0.83
150.0465 C12H6+ 1 150.0464 0.39
151.0418 C11H5N+ 1 151.0417 0.99
151.0542 C12H7+ 1 151.0542 0.02
152.0621 C12H8+ 1 152.0621 0.05
153.0572 C11H7N+ 1 153.0573 -0.4
155.0603 C10H7N2+ 1 155.0604 -0.61
162.0466 C13H6+ 1 162.0464 0.98
163.0543 C13H7+ 1 163.0542 0.33
164.0495 C12H6N+ 1 164.0495 0.21
164.0624 C13H8+ 1 164.0621 1.94
165.0699 C13H9+ 1 165.0699 0.32
167.0495 C12H7O+ 1 167.0491 2.03
168.0572 C12H8O+ 1 168.057 1.63
169.0648 C12H9O+ 1 169.0648 0.17
170.0599 C11H8NO+ 1 170.06 -1.12
174.0464 C14H6+ 1 174.0464 0.28
175.042 C13H5N+ 1 175.0417 2.11
175.0541 C14H7+ 1 175.0542 -0.44
176.0621 C14H8+ 1 176.0621 0.22
177.0574 C13H7N+ 1 177.0573 0.5
177.0695 C14H9+ 1 177.0699 -1.9
178.0776 C14H10+ 1 178.0777 -0.4
179.0491 C13H7O+ 1 179.0491 -0.06
179.0604 C12H7N2+ 1 179.0604 0.09
185.0596 C12H9O2+ 1 185.0597 -0.41
188.0496 C14H6N+ 1 188.0495 0.56
193.0648 C14H9O+ 1 193.0648 0.15
194.0602 C13H8NO+ 1 194.06 0.82
201.0573 C15H7N+ 1 201.0573 -0.1
202.0651 C15H8N+ 1 202.0651 -0.03
203.0604 C14H7N2+ 1 203.0604 0.08
203.073 C15H9N+ 1 203.073 0.14
204.0557 C13H6N3+ 1 204.0556 0.62
220.0757 C15H10NO+ 1 220.0757 -0.14
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
50.0151 3110892 201
51.023 9479098 614
52.0183 55705.7 3
52.0309 42065 2
53.0022 317577.5 20
53.0386 2350761.8 152
53.9975 94534.2 6
55.0179 48098.8 3
55.0542 45241.7 2
57.0699 50779.7 3
63.023 293024.5 18
65.0022 246201.9 15
65.0386 83098.2 5
68.9971 214527.2 13
74.015 1064385.5 68
75.0229 4243573 275
76.0181 107727.2 6
76.0307 512690.1 33
77.0385 4711790.5 305
78.0464 362923.9 23
81.0335 226110.2 14
87.0229 214396 13
89.0386 463910.8 30
91.0542 42910.3 2
94.0413 80412.7 5
95.0492 7492999.5 485
98.015 657634.4 42
99.0229 805910.4 52
100.0181 376401 24
100.0307 104057.4 6
101.0386 215680.5 13
102.0464 1168168.6 75
103.0544 70027 4
104.0494 447316.2 28
105.0447 4522321 293
110.0152 50039.3 3
111.023 74084.7 4
113.0386 77677.6 5
115.0543 745477.9 48
119.0493 272296.3 17
122.0153 85556.7 5
123.0229 232643.6 15
124.031 179646.1 11
125.0387 943931.9 61
126.0465 1688212.4 109
127.0416 231999.5 15
127.0542 247913.6 16
128.0621 855113.2 55
129.0334 305668.4 19
129.0448 505812.4 32
137.0386 97259.2 6
139.0543 533573.6 34
140.0495 170003.8 11
143.049 202188.3 13
145.065 237395.2 15
149.0387 1105951.8 71
150.0465 15414468 999
151.0418 230436.3 14
151.0542 1800972.4 116
152.0621 3980996.2 258
153.0572 338761.6 21
155.0603 389231.2 25
162.0466 61670.4 3
163.0543 747130.1 48
164.0495 234045 15
164.0624 66310.5 4
165.0699 277112.3 17
167.0495 397438 25
168.0572 81253.1 5
169.0648 5625726 364
170.0599 66109.2 4
174.0464 2579304.5 167
175.042 784292.9 50
175.0541 1719427.4 111
176.0621 14749119 955
177.0574 2420825.5 156
177.0695 829229.8 53
178.0776 549897.5 35
179.0491 231308.8 14
179.0604 1913999.5 124
185.0596 489911.3 31
188.0496 74391.1 4
193.0648 2623651 170
194.0602 812003.2 52
201.0573 4214733 273
202.0651 1063089 68
203.0604 1120514.5 72
203.073 629424.9 40
204.0557 566681.7 36
220.0757 748222.7 48
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