ACCESSION: MSBNK-Athens_Univ-AU245206
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: Ramp 20.0-30.0 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2452
CH$NAME: 4-Methylbenzylidene camphor
CH$NAME: 1,7,7-Trimethyl-3-(4-methylbenzylidene)bicyclo[2.2.1]heptan-2-one
CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H22O
CH$EXACT_MASS: 254.1670653
CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1
CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3
CH$LINK: CAS
36861-47-9
CH$LINK: PUBCHEM
CID:37563
CH$LINK: INCHIKEY
HEOCBCNFKCOKBX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21230038
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.0-30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.683 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 255.174
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0bta-1940000000-5a42e9194976120a23e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0171 C3H3O+ 1 55.0178 -13.95
55.0539 C4H7+ 1 55.0542 -6.37
57.0328 C3H5O+ 1 57.0335 -11.66
57.0693 C4H9+ 1 57.0699 -10.65
59.0489 C3H7O+ 1 59.0491 -4.48
67.0537 C5H7+ 1 67.0542 -8.31
69.0325 C4H5O+ 1 69.0335 -14.05
69.0695 C5H9+ 1 69.0699 -5.11
71.0483 C4H7O+ 1 71.0491 -11.28
79.0534 C6H7+ 1 79.0542 -10.15
81.0696 C6H9+ 1 81.0699 -4.01
83.0487 C5H7O+ 1 83.0491 -5.85
83.0853 C6H11+ 1 83.0855 -2.64
85.0646 C5H9O+ 1 85.0648 -2.51
91.0543 C7H7+ 1 91.0542 0.78
93.0698 C7H9+ 1 93.0699 -0.3
95.0499 C6H7O+ 1 95.0491 7.74
95.0861 C7H11+ 1 95.0855 6.22
97.0654 C6H9O+ 1 97.0648 6.08
98.0682 C5[13]CH9O+ 1 98.0687 -5.3
99.0816 C6H11O+ 1 99.0804 11.95
105.071 C8H9+ 1 105.0699 10.99
106.0747 C7[13]CH9+ 1 106.0738 8.88
107.0865 C8H11+ 1 107.0855 9.39
109.066 C7H9O+ 1 109.0648 10.76
109.1023 C8H13+ 1 109.1012 10.65
111.0818 C7H11O+ 1 111.0804 12.2
112.0862 C6[13]CH11O+ 1 112.0843 16.39
115.0535 C9H7+ 1 115.0542 -6.61
117.0694 C9H9+ 1 117.0699 -3.73
119.0489 C8H7O+ 1 119.0491 -2.37
119.0852 C9H11+ 1 119.0855 -2.61
120.052 C7[13]CH7O+ 1 120.053 -8.3
120.0886 C8[13]CH11+ 1 120.0894 -6.59
121.0642 C8H9O+ 1 121.0648 -5.2
121.1012 C9H13+ 1 121.1012 0.5
123.0806 C8H11O+ 1 123.0804 1.02
123.1166 C9H15+ 1 123.1168 -2.09
125.096 C8H13O+ 1 125.0961 -0.58
128.061 C10H8+ 1 128.0621 -8.09
129.0694 C10H9+ 1 129.0699 -3.98
130.0771 C10H10+ 1 130.0777 -4.45
131.0847 C10H11+ 1 131.0855 -6.12
132.0874 C9[13]CH11+ 1 132.0894 -15.75
133.1001 C10H13+ 1 133.1012 -8.38
135.079 C9H11O+ 1 135.0804 -10.64
135.1163 C10H15+ 1 135.1168 -4.06
137.0952 C9H13O+ 1 137.0961 -6.86
139.112 C9H15O+ 1 139.1117 1.76
141.0691 C11H9+ 1 141.0699 -5.69
142.0766 C11H10+ 1 142.0777 -7.74
143.0843 C11H11+ 1 143.0855 -8.63
144.0885 C10[13]CH11+ 1 144.0894 -6.24
145.1002 C11H13+ 1 145.1012 -7.05
146.1037 C10[13]CH13+ 1 146.1051 -9.67
147.0794 C10H11O+ 1 147.0804 -7.06
147.1159 C11H15+ 1 147.1168 -6.3
148.1198 C10[13]CH15+ 1 148.1207 -6.34
149.0944 C10H13O+ 1 149.0961 -11.11
150.1022 C10H14O+ 1 150.1039 -11.69
153.0679 C12H9+ 1 153.0699 -12.76
154.0752 C12H10+ 1 154.0777 -16.33
155.0846 C12H11+ 1 155.0855 -6.09
156.0918 C12H12+ 1 156.0934 -9.98
157.1003 C12H13+ 1 157.1012 -5.3
158.1033 C11[13]CH13+ 1 158.1051 -11.45
159.0788 C11H11O+ 1 159.0804 -10.2
159.1158 C12H15+ 1 159.1168 -6.18
160.1192 C11[13]CH15+ 1 160.1207 -9.38
161.0958 C11H13O+ 1 161.0961 -1.93
163.1108 C11H15O+ 1 163.1117 -6.07
164.1136 C10[13]CH15O+ 1 164.1156 -12.18
165.0688 C13H9+ 1 165.0699 -6.52
166.0763 C13H10+ 1 166.0777 -8.61
167.084 C13H11+ 1 167.0855 -9.35
168.0918 C13H12+ 1 168.0934 -9.28
169.1001 C13H13+ 1 169.1012 -6.46
170.1039 C12[13]CH13+ 1 170.1051 -6.86
171.0793 C12H11O+ 1 171.0804 -6.8
171.1158 C13H15+ 1 171.1168 -6.28
172.0822 C11[13]CH11O+ 1 172.0843 -12.64
172.1191 C12[13]CH15+ 1 172.1207 -9.28
173.0951 C12H13O+ 1 173.0961 -5.9
173.1288 C13H17+ 1 173.1325 -21.14
174.0978 C11[13]CH13O+ 1 174.1 -12.82
175.1101 C12H15O+ 1 175.1117 -9.15
178.075 C14H10+ 1 178.0777 -14.97
179.0848 C14H11+ 1 179.0855 -4.16
180.0922 C14H12+ 1 180.0934 -6.14
181.0994 C14H13+ 1 181.1012 -9.61
182.1072 C14H14+ 1 182.109 -9.73
183.116 C14H15+ 1 183.1168 -4.42
184.0883 C13H12O+ 1 184.0883 0.36
184.1196 C13[13]CH15+ 1 184.1207 -6.21
185.0951 C13H13O+ 1 185.0961 -5.42
185.1317 C14H17+ 1 185.1325 -4.35
186.1009 C12[13]CH13O+ 1 186.1 4.91
186.1357 C13[13]CH17+ 1 186.1364 -3.72
187.11 C13H15O+ 1 187.1117 -9.06
193.1004 C15H13+ 1 193.1012 -3.88
194.108 C15H14+ 1 194.109 -5.39
195.1161 C15H15+ 1 195.1168 -3.71
196.0876 C14H12O+ 1 196.0883 -3.18
196.1205 C14[13]CH15+ 1 196.1207 -1.21
197.0951 C14H13O+ 1 197.0961 -5.25
197.1315 C15H17+ 1 197.1325 -4.96
198.1015 C13[13]CH13O+ 1 198.1 7.74
198.135 C14[13]CH17+ 1 198.1364 -6.9
199.1112 C14H15O+ 1 199.1117 -2.57
200.1145 C13[13]CH15O+ 1 200.1156 -5.94
207.1159 C16H15+ 1 207.1168 -4.28
208.1238 C16H16+ 1 208.1247 -4.17
209.1319 C16H17+ 1 209.1325 -2.59
210.136 C15[13]CH17+ 1 210.1364 -1.83
211.1107 C15H15O+ 1 211.1117 -4.75
211.1471 C16H19+ 1 211.1481 -4.84
212.1191 C15H16O+ 1 212.1196 -2.13
213.1256 C15H17O+ 1 213.1274 -8.45
213.1647 C16H21+ 1 213.1638 4.22
214.129 C14[13]CH17O+ 1 214.1313 -10.53
214.1649 C15[13]CH21+ 1 214.1677 -12.94
222.139 C17H18+ 1 222.1403 -5.65
223.1422 C16[13]CH18+ 1 223.1442 -8.95
225.1277 C16H17O+ 1 225.1274 1.48
226.1348 C16H18O+ 1 226.1352 -1.98
227.1421 C16H19O+ 1 227.143 -3.99
227.1792 C17H23+ 1 227.1794 -0.86
228.1452 C15[13]CH19O+ 1 228.1469 -7.54
228.1814 C16[13]CH23+ 1 228.1833 -8.3
235.1477 C18H19+ 1 235.1481 -2
237.1633 C18H21+ 1 237.1638 -2.14
238.167 C17[13]CH21+ 1 238.1677 -2.87
240.1497 C17H20O+ 1 240.1509 -5.04
255.1745 C18H23O+ 1 255.1743 0.58
256.1773 C17[13]CH23O+ 1 256.1782 -3.78
257.1819 C16[13]C2H23O+ 1 257.1816 1.05
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
55.0171 1772 15
55.0539 4268 38
57.0328 1056 9
57.0693 1740 15
59.0489 1004 8
67.0537 3584 32
69.0325 6208 55
69.0695 9484 84
71.0483 2388 21
79.0534 5004 44
81.0696 4384 39
83.0487 2884 25
83.0853 4560 40
85.0646 4964 44
91.0543 2636 23
93.0698 7280 65
95.0499 688 6
95.0861 5560 49
97.0654 53464 477
98.0682 3456 30
99.0816 1808 16
105.071 43056 384
106.0747 2792 24
107.0865 3544 31
109.066 1088 9
109.1023 4184 37
111.0818 20220 180
112.0862 1688 15
115.0535 1156 10
117.0694 2100 18
119.0489 11428 102
119.0852 24864 222
120.052 980 8
120.0886 1604 14
121.0642 2580 23
121.1012 4204 37
123.0806 4604 41
123.1166 1088 9
125.096 684 6
128.061 2808 25
129.0694 3984 35
130.0771 2444 21
131.0847 16404 146
132.0874 1248 11
133.1001 3712 33
135.079 1948 17
135.1163 4312 38
137.0952 4472 39
139.112 700 6
141.0691 2532 22
142.0766 7372 65
143.0843 20812 185
144.0885 2640 23
145.1002 32392 289
146.1037 2808 25
147.0794 1652 14
147.1159 4908 43
148.1198 636 5
149.0944 1580 14
150.1022 1196 10
153.0679 1336 11
154.0752 844 7
155.0846 10204 91
156.0918 9988 89
157.1003 56692 506
158.1033 6760 60
159.0788 3504 31
159.1158 14072 125
160.1192 1504 13
161.0958 764 6
163.1108 14588 130
164.1136 1212 10
165.0688 4320 38
166.0763 3956 35
167.084 3160 28
168.0918 2696 24
169.1001 15156 135
170.1039 2732 24
171.0793 17588 157
171.1158 61436 548
172.0822 1804 16
172.1191 6600 58
173.0951 4760 42
173.1288 932 8
174.0978 820 7
175.1101 588 5
178.075 620 5
179.0848 4072 36
180.0922 9628 86
181.0994 11236 100
182.1072 4680 41
183.116 27364 244
184.0883 684 6
184.1196 3180 28
185.0951 23176 207
185.1317 5008 44
186.1009 4372 39
186.1357 920 8
187.11 3744 33
193.1004 6660 59
194.108 7136 63
195.1161 55444 495
196.0876 1376 12
196.1205 7552 67
197.0951 10328 92
197.1315 21144 188
198.1015 2508 22
198.135 2176 19
199.1112 40816 364
200.1145 5144 45
207.1159 7024 62
208.1238 6808 60
209.1319 11644 104
210.136 1576 14
211.1107 11892 106
211.1471 9132 81
212.1191 76836 686
213.1256 53500 478
213.1647 3424 30
214.129 5880 52
214.1649 768 6
222.139 7920 70
223.1422 1412 12
225.1277 1500 13
226.1348 2368 21
227.1421 13392 119
227.1792 3464 30
228.1452 1600 14
228.1814 620 5
235.1477 816 7
237.1633 40720 363
238.167 5708 51
240.1497 3576 31
255.1745 111800 999
256.1773 19232 171
257.1819 2020 18
//
