ACCESSION: MSBNK-Athens_Univ-AU245202
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.04.05
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 12.680 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$FOCUSED_ION: BASE_PEAK 255.1739
MS$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: splash10-0bt9-0980000000-a17f74a5da4b665c8870
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0797 C7H11O+ 1 111.0804 -6.83
117.0687 C9H9+ 1 117.0699 -10.35
119.0484 C8H7O+ 1 119.0491 -6.44
119.0845 C9H11+ 1 119.0855 -8.92
120.0881 C8[13]CH11+ 1 120.0894 -11.4
121.0645 C8H9O+ 1 121.0648 -2.3
121.1001 C9H13+ 1 121.1012 -8.69
123.0793 C8H11O+ 1 123.0804 -8.89
128.0602 C10H8+ 1 128.0621 -14.84
129.0683 C10H9+ 1 129.0699 -12.4
130.0757 C10H10+ 1 130.0777 -15.75
131.0847 C10H11+ 1 131.0855 -6.59
132.0881 C9[13]CH11+ 1 132.0894 -10.4
133.0997 C10H13+ 1 133.1012 -11.09
135.0799 C9H11O+ 1 135.0804 -4.25
135.1161 C10H15+ 1 135.1168 -5.08
137.0948 C9H13O+ 1 137.0961 -9.59
141.0691 C11H9+ 1 141.0699 -5.78
142.0762 C11H10+ 1 142.0777 -10.75
143.084 C11H11+ 1 143.0855 -11
144.0884 C10[13]CH11+ 1 144.0894 -7.31
145.0998 C11H13+ 1 145.1012 -9.42
146.1033 C10[13]CH13+ 1 146.1051 -12.06
147.079 C10H11O+ 1 147.0804 -9.68
147.1157 C11H15+ 1 147.1168 -7.87
149.0946 C10H13O+ 1 149.0961 -10.18
150.1007 C10H14O+ 1 150.1039 -21.73
155.0845 C12H11+ 1 155.0855 -6.83
156.0911 C12H12+ 1 156.0934 -14.37
157.0999 C12H13+ 1 157.1012 -8.13
158.1032 C11[13]CH13+ 1 158.1051 -12.12
159.0793 C11H11O+ 1 159.0804 -7.02
159.1156 C12H15+ 1 159.1168 -7.5
160.1191 C11[13]CH15+ 1 160.1207 -9.91
161.0937 C11H13O+ 1 161.0961 -14.65
163.1102 C11H15O+ 1 163.1117 -9.21
164.1134 C10[13]CH15O+ 1 164.1156 -13.97
165.0691 C13H9+ 1 165.0699 -4.6
166.0761 C13H10+ 1 166.0777 -9.74
167.0836 C13H11+ 1 167.0855 -11.7
169.0994 C13H13+ 1 169.1012 -10.56
170.1034 C12[13]CH13+ 1 170.1051 -10.12
171.0792 C12H11O+ 1 171.0804 -7.18
171.1157 C13H15+ 1 171.1168 -6.54
172.0835 C11[13]CH11O+ 1 172.0843 -5.05
172.1195 C12[13]CH15+ 1 172.1207 -7.29
173.0952 C12H13O+ 1 173.0961 -5.11
173.1303 C13H17+ 1 173.1325 -12.52
174.0979 C11[13]CH13O+ 1 174.1 -12.15
179.0836 C14H11+ 1 179.0855 -10.79
180.092 C14H12+ 1 180.0934 -7.53
181.1002 C14H13+ 1 181.1012 -5.61
182.1071 C14H14+ 1 182.109 -10.7
183.1157 C14H15+ 1 183.1168 -6.29
184.1193 C13[13]CH15+ 1 184.1207 -7.57
185.0949 C13H13O+ 1 185.0961 -6.25
185.1317 C14H17+ 1 185.1325 -4.42
186.0992 C12[13]CH13O+ 1 186.1 -4.02
187.1101 C13H15O+ 1 187.1117 -8.76
193.1006 C15H13+ 1 193.1012 -3.2
194.107 C15H14+ 1 194.109 -10.12
195.1157 C15H15+ 1 195.1168 -5.82
196.1194 C14[13]CH15+ 1 196.1207 -6.98
197.0943 C14H13O+ 1 197.0961 -9.3
197.1315 C15H17+ 1 197.1325 -5.01
198.1021 C14H14O+ 1 198.1039 -9.41
198.1352 C14[13]CH17+ 1 198.1364 -6.17
199.1107 C14H15O+ 1 199.1117 -5.37
200.1143 C13[13]CH15O+ 1 200.1156 -6.49
207.1156 C16H15+ 1 207.1168 -5.73
208.1236 C16H16+ 1 208.1247 -5.07
209.131 C16H17+ 1 209.1325 -7.28
210.134 C15[13]CH17+ 1 210.1364 -11.45
211.1104 C15H15O+ 1 211.1117 -6.22
211.1471 C16H19+ 1 211.1481 -4.97
212.1187 C15H16O+ 1 212.1196 -4
213.126 C15H17O+ 1 213.1274 -6.46
213.163 C16H21+ 1 213.1638 -3.55
214.1291 C14[13]CH17O+ 1 214.1313 -10.46
214.1655 C15[13]CH21+ 1 214.1677 -10.35
222.1396 C17H18+ 1 222.1403 -3.11
223.1434 C16[13]CH18+ 1 223.1442 -3.68
226.1345 C16H18O+ 1 226.1352 -3.31
227.1421 C16H19O+ 1 227.143 -4.3
227.1781 C17H23+ 1 227.1794 -5.78
228.1453 C15[13]CH19O+ 1 228.1469 -7.01
228.1799 C16[13]CH23+ 1 228.1833 -14.95
235.1503 C18H19+ 1 235.1481 9.21
237.1632 C18H21+ 1 237.1638 -2.42
238.166 C17[13]CH21+ 1 238.1677 -6.88
240.1495 C17H20O+ 1 240.1509 -5.61
255.1739 C18H23O+ 1 255.1743 -1.68
256.1767 C17[13]CH23O+ 1 256.1782 -5.91
257.1814 C16[13]C2H23O+ 1 257.1816 -0.8
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
111.0797 1744 7
117.0687 1808 7
119.0484 8100 33
119.0845 15252 63
120.0881 1424 5
121.0645 1652 6
121.1001 3420 14
123.0793 4376 18
128.0602 1544 6
129.0683 2568 10
130.0757 1424 5
131.0847 16120 67
132.0881 1720 7
133.0997 4800 20
135.0799 2508 10
135.1161 5260 21
137.0948 5780 24
141.0691 2252 9
142.0762 4184 17
143.084 19372 80
144.0884 2164 9
145.0998 31768 132
146.1033 3024 12
147.079 2252 9
147.1157 7264 30
149.0946 2156 8
150.1007 1356 5
155.0845 6880 28
156.0911 4376 18
157.0999 77560 323
158.1032 10292 42
159.0793 4004 16
159.1156 18720 78
160.1191 2988 12
161.0937 2028 8
163.1102 21812 90
164.1134 2392 9
165.0691 2216 9
166.0761 2240 9
167.0836 2140 8
169.0994 15792 65
170.1034 2404 10
171.0792 20480 85
171.1157 80676 336
172.0835 3012 12
172.1195 9628 40
173.0952 10148 42
173.1303 1940 8
174.0979 1308 5
179.0836 1316 5
180.092 4600 19
181.1002 10676 44
182.1071 3936 16
183.1157 40340 168
184.1193 6188 25
185.0949 34152 142
185.1317 9012 37
186.0992 6020 25
187.1101 5064 21
193.1006 4132 17
194.107 3580 14
195.1157 64740 269
196.1194 10056 41
197.0943 2624 10
197.1315 37264 155
198.1021 1200 5
198.1352 5268 21
199.1107 58220 242
200.1143 9320 38
207.1156 3368 14
208.1236 8092 33
209.131 14108 58
210.134 2540 10
211.1104 10976 45
211.1471 15360 64
212.1187 111912 466
213.126 92300 384
213.163 9700 40
214.1291 13752 57
214.1655 1688 7
222.1396 10148 42
223.1434 1812 7
226.1345 2772 11
227.1421 19896 82
227.1781 7840 32
228.1453 3384 14
228.1799 1320 5
235.1503 1288 5
237.1632 77360 322
238.166 11860 49
240.1495 3076 12
255.1739 239612 999
256.1767 37440 156
257.1814 2916 12
//