ACCESSION: MSBNK-Eawag-EQ022907
RECORD_TITLE: Octocrylene; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-0fb9-3920000000-e9125399613e6ca0ff0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.023 C4H3+ 1 51.0229 0.66
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 0.63
55.0178 C3H3O+ 1 55.0178 -0.02
55.0543 C4H7+ 1 55.0542 1.15
57.0699 C4H9+ 1 57.0699 0.23
63.0228 C5H3+ 1 63.0229 -1.69
65.0022 C4HO+ 1 65.0022 0.29
67.9893 C3O2+ 1 67.9893 0.87
68.9971 C3HO2+ 1 68.9971 0.21
74.0151 C6H2+ 1 74.0151 -0.43
75.0229 C6H3+ 1 75.0229 -0.35
77.0385 C6H5+ 1 77.0386 -0.6
81.0335 C5H5O+ 1 81.0335 0.23
89.0386 C7H5+ 1 89.0386 0.04
91.0542 C7H7+ 1 91.0542 0.15
94.0414 C6H6O+ 1 94.0413 1
95.0492 C6H7O+ 1 95.0491 0.3
99.023 C8H3+ 1 99.0229 0.34
100.0181 C7H2N+ 1 100.0182 -0.65
101.0387 C8H5+ 1 101.0386 0.73
102.0465 C8H6+ 1 102.0464 1.36
103.0543 C8H7+ 1 103.0542 0.42
104.0495 C7H6N+ 1 104.0495 0.04
105.0335 C7H5O+ 1 105.0335 0.27
105.0448 C6H5N2+ 1 105.0447 0.34
113.0387 C9H5+ 1 113.0386 0.83
115.0541 C9H7+ 1 115.0542 -0.75
119.0492 C8H7O+ 1 119.0491 0.16
125.0387 C10H5+ 1 125.0386 1.39
126.034 C9H4N+ 1 126.0338 1.15
126.0462 C10H6+ 1 126.0464 -1.44
127.0543 C10H7+ 1 127.0542 0.58
128.0495 C9H6N+ 1 128.0495 0.11
128.0621 C10H8+ 1 128.0621 0.53
129.0335 C9H5O+ 1 129.0335 -0.24
129.0447 C8H5N2+ 1 129.0447 0.12
130.0402 C7H4N3+ 1 130.04 1.82
139.0542 C11H7+ 1 139.0542 0.17
140.0496 C10H6N+ 1 140.0495 0.96
143.0493 C10H7O+ 1 143.0491 0.76
145.0649 C10H9O+ 1 145.0648 1.02
149.0387 C12H5+ 1 149.0386 0.83
150.0465 C12H6+ 1 150.0464 0.52
151.0543 C12H7+ 1 151.0542 0.35
152.0621 C12H8+ 1 152.0621 0.45
153.0573 C11H7N+ 1 153.0573 -0.07
154.04 C9H4N3+ 1 154.04 0.43
155.0603 C10H7N2+ 1 155.0604 -0.61
163.0543 C13H7+ 1 163.0542 0.63
164.0492 C12H6N+ 1 164.0495 -1.5
164.0618 C13H8+ 1 164.0621 -1.47
165.0697 C13H9+ 1 165.0699 -0.83
167.0492 C12H7O+ 1 167.0491 0.29
168.057 C12H8O+ 1 168.057 -0.1
169.0649 C12H9O+ 1 169.0648 0.35
170.0603 C11H8NO+ 1 170.06 1.29
174.0464 C14H6+ 1 174.0464 0.11
175.0417 C13H5N+ 1 175.0417 0.23
175.0542 C14H7+ 1 175.0542 0.02
176.0621 C14H8+ 1 176.0621 0.39
177.0574 C13H7N+ 1 177.0573 0.5
177.0696 C14H9+ 1 177.0699 -1.62
178.0777 C14H10+ 1 178.0777 -0.01
179.0604 C12H7N2+ 1 179.0604 0.25
183.0808 C13H11O+ 1 183.0804 1.74
185.0593 C12H9O2+ 1 185.0597 -1.98
188.0497 C14H6N+ 1 188.0495 0.98
193.0649 C14H9O+ 1 193.0648 0.61
194.0601 C13H8NO+ 1 194.06 0.15
201.0574 C15H7N+ 1 201.0573 0.34
202.0652 C15H8N+ 1 202.0651 0.22
203.0609 C14H7N2+ 1 203.0604 2.73
203.073 C15H9N+ 1 203.073 0.09
204.0557 C13H6N3+ 1 204.0556 0.47
204.081 C15H10N+ 1 204.0808 1.29
220.0758 C15H10NO+ 1 220.0757 0.59
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0151 1623136 42
51.023 5138921.5 134
53.0022 470407.6 12
53.0386 4097056.8 107
55.0178 253983.3 6
55.0543 193920.7 5
57.0699 814749.2 21
63.0228 51263.4 1
65.0022 54022.5 1
67.9893 57967.3 1
68.9971 480152.8 12
74.0151 196851.5 5
75.0229 3940435.5 103
77.0385 6670990.5 174
81.0335 474045.8 12
89.0386 259508.6 6
91.0542 105824.4 2
94.0414 280004.8 7
95.0492 14876135 389
99.023 226234.8 5
100.0181 289771.7 7
101.0387 567162.8 14
102.0465 301591.7 7
103.0543 178311.1 4
104.0495 2678699 70
105.0335 1599244.9 41
105.0448 8643607 226
113.0387 48660.2 1
115.0541 260070.1 6
119.0492 348776.8 9
125.0387 550537.9 14
126.034 155597.7 4
126.0462 482834.8 12
127.0543 504055 13
128.0495 355801.2 9
128.0621 536265.6 14
129.0335 1214664 31
129.0447 1133328 29
130.0402 51325.8 1
139.0542 353563.3 9
140.0496 71280.3 1
143.0493 71139.6 1
145.0649 312820.1 8
149.0387 495792.3 12
150.0465 6380821 166
151.0543 4467420 116
152.0621 5976643.5 156
153.0573 369495.4 9
154.04 173555.7 4
155.0603 478826.3 12
163.0543 828669.3 21
164.0492 97737.8 2
164.0618 104476.3 2
165.0697 629641.8 16
167.0492 58770.3 1
168.057 85205.5 2
169.0649 13545978 354
170.0603 63267.7 1
174.0464 862791.9 22
175.0417 111283.3 2
175.0542 1686313.5 44
176.0621 38171388 999
177.0574 5836019 152
177.0696 2427871.8 63
178.0777 4344316.5 113
179.0604 4609363.5 120
183.0808 72822.8 1
185.0593 105372.6 2
188.0497 65789.8 1
193.0649 2118756.2 55
194.0601 611452.8 16
201.0574 4794987 125
202.0652 5180453 135
203.0609 793530.6 20
203.073 13422217 351
204.0557 551368.2 14
204.081 262473.3 6
220.0758 4121972.2 107
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