ACCESSION: MSBNK-Athens_Univ-AU245204
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 12.681 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$FOCUSED_ION: BASE_PEAK 255.1741
MS$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: splash10-054o-0900000000-afa3836f70283c6f6b12
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0784 C7H11O+ 1 111.0804 -18.25
115.0531 C9H7+ 1 115.0542 -9.38
116.0601 C9H8+ 1 116.0621 -16.67
117.0689 C9H9+ 1 117.0699 -8.37
118.0736 C8[13]CH9+ 1 118.0738 -1.26
119.0484 C8H7O+ 1 119.0491 -6.1
119.0845 C9H11+ 1 119.0855 -8.5
120.0551 C8H8O+ 1 120.057 -15.89
120.0884 C8[13]CH11+ 1 120.0894 -8.86
121.0642 C8H9O+ 1 121.0648 -4.85
121.1005 C9H13+ 1 121.1012 -5.98
122.0717 C8H10O+ 1 122.0726 -7.31
123.0791 C8H11O+ 1 123.0804 -10.66
124.0852 C8H12O+ 1 124.0883 -24.64
126.0462 C10H6+ 1 126.0464 -1.25
127.0528 C10H7+ 1 127.0542 -10.84
128.061 C10H8+ 1 128.0621 -8.43
129.0684 C10H9+ 1 129.0699 -11.1
130.0761 C10H10+ 1 130.0777 -12.47
131.0841 C10H11+ 1 131.0855 -10.75
132.0552 C9H8O+ 1 132.057 -13.2
132.0879 C9[13]CH11+ 1 132.0894 -11.73
133.0628 C9H9O+ 1 133.0648 -15.16
133.0996 C10H13+ 1 133.1012 -11.96
135.0799 C9H11O+ 1 135.0804 -3.93
135.1164 C10H15+ 1 135.1168 -2.89
136.0819 C8[13]CH11O+ 1 136.0843 -17.81
137.0947 C9H13O+ 1 137.0961 -10.23
139.1111 C9H15O+ 1 139.1117 -4.89
141.0685 C11H9+ 1 141.0699 -9.75
142.0761 C11H10+ 1 142.0777 -11.14
143.0837 C11H11+ 1 143.0855 -12.42
144.09 C10[13]CH11+ 1 144.0894 4.2
145.064 C10H9O+ 1 145.0648 -5.53
145.0998 C11H13+ 1 145.1012 -9.36
146.0673 C9[13]CH9O+ 1 146.0687 -9.8
146.1031 C10[13]CH13+ 1 146.1051 -13.31
147.0797 C10H11O+ 1 147.0804 -5.03
147.1132 C11H15+ 1 147.1168 -24.42
149.0952 C10H13O+ 1 149.0961 -5.93
150.1011 C10H14O+ 1 150.1039 -18.91
152.0611 C12H8+ 1 152.0621 -6.26
153.0685 C12H9+ 1 153.0699 -9.22
154.0757 C12H10+ 1 154.0777 -13.1
155.0844 C12H11+ 1 155.0855 -7.03
156.0918 C12H12+ 1 156.0934 -10.25
157.0993 C12H13+ 1 157.1012 -12.15
158.0721 C11H10O+ 1 158.0726 -3.09
158.1027 C11[13]CH13+ 1 158.1051 -14.94
159.0789 C11H11O+ 1 159.0804 -9.44
159.1148 C12H15+ 1 159.1168 -12.58
160.1195 C11[13]CH15+ 1 160.1207 -7.52
163.1101 C11H15O+ 1 163.1117 -10.02
165.0687 C13H9+ 1 165.0699 -7.31
166.0758 C13H10+ 1 166.0777 -11.58
167.0838 C13H11+ 1 167.0855 -10.44
168.0912 C13H12+ 1 168.0934 -12.69
169.0636 C12H9O+ 1 169.0648 -6.89
169.0997 C13H13+ 1 169.1012 -8.94
170.0707 C12H10O+ 1 170.0726 -11.48
170.1055 C13H14+ 1 170.109 -20.51
171.0791 C12H11O+ 1 171.0804 -8.09
171.1155 C13H15+ 1 171.1168 -7.86
172.0842 C12H12O+ 1 172.0883 -23.74
172.1192 C12[13]CH15+ 1 172.1207 -8.87
173.0966 C12H13O+ 1 173.0961 3.22
177.0694 C14H9+ 1 177.0699 -2.84
178.0762 C14H10+ 1 178.0777 -8.48
179.0841 C14H11+ 1 179.0855 -8.25
180.0917 C14H12+ 1 180.0934 -9.45
181.0634 C13H9O+ 1 181.0648 -7.59
181.0992 C14H13+ 1 181.1012 -10.97
182.071 C13H10O+ 1 182.0726 -9.07
182.1069 C14H14+ 1 182.109 -11.46
183.0787 C13H11O+ 1 183.0804 -9.52
183.1155 C14H15+ 1 183.1168 -7.52
184.0871 C13H12O+ 1 184.0883 -6.35
184.1204 C14H16+ 1 184.1247 -23.08
185.0948 C13H13O+ 1 185.0961 -7.06
185.1299 C14H17+ 1 185.1325 -13.94
186.0998 C12[13]CH13O+ 1 186.1 -0.79
187.1078 C13H15O+ 1 187.1117 -20.94
190.0736 C15H10+ 1 190.0777 -21.42
191.0844 C15H11+ 1 191.0855 -5.69
192.0915 C15H12+ 1 192.0934 -9.55
193.1 C15H13+ 1 193.1012 -5.98
194.1071 C15H14+ 1 194.109 -10.04
195.0809 C14H11O+ 1 195.0804 2.46
195.1153 C15H15+ 1 195.1168 -7.6
196.0875 C14H12O+ 1 196.0883 -3.86
196.1207 C14[13]CH15+ 1 196.1207 -0.2
197.0951 C14H13O+ 1 197.0961 -5.05
197.1307 C15H17+ 1 197.1325 -8.92
198.1001 C13[13]CH13O+ 1 198.1 0.4
198.1352 C14[13]CH17+ 1 198.1364 -5.83
199.1105 C14H15O+ 1 199.1117 -6.46
200.1144 C13[13]CH15O+ 1 200.1156 -6.33
205.0994 C16H13+ 1 205.1012 -8.57
206.107 C16H14+ 1 206.109 -9.49
207.1156 C16H15+ 1 207.1168 -5.72
208.1223 C16H16+ 1 208.1247 -11.13
209.0961 C15H13O+ 1 209.0961 -0.11
209.1319 C16H17+ 1 209.1325 -2.73
210.1031 C15H14O+ 1 210.1039 -3.87
211.1108 C15H15O+ 1 211.1117 -4.43
211.1493 C16H19+ 1 211.1481 5.65
212.1181 C15H16O+ 1 212.1196 -7.13
213.123 C14[13]CH16O+ 1 213.1235 -2.34
220.1235 C17H16+ 1 220.1247 -5.05
221.1318 C17H17+ 1 221.1325 -3.27
222.1401 C17H18+ 1 222.1403 -1.05
223.1418 C16[13]CH18+ 1 223.1442 -10.99
225.1259 C16H17O+ 1 225.1274 -6.66
226.0445 C17H6O+ 1 226.0413 14.11
226.1352 C16H18O+ 1 226.1352 0.11
227.1428 C16H19O+ 1 227.143 -0.88
237.162 C18H21+ 1 237.1638 -7.49
239.1432 C17H19O+ 1 239.143 0.79
240.1521 C17H20O+ 1 240.1509 5
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
111.0784 300 7
115.0531 9012 221
116.0601 2136 52
117.0689 4916 120
118.0736 544 13
119.0484 3608 88
119.0845 10820 265
120.0551 572 14
120.0884 1664 40
121.0642 2080 51
121.1005 1024 25
122.0717 856 21
123.0791 1808 44
124.0852 344 8
126.0462 516 12
127.0528 1608 39
128.061 26152 642
129.0684 19488 478
130.0761 10988 270
131.0841 10068 247
132.0552 380 9
132.0879 1120 27
133.0628 676 16
133.0996 1288 31
135.0799 2736 67
135.1164 956 23
136.0819 332 8
137.0947 1360 33
139.1111 688 16
141.0685 30588 751
142.0761 40648 999
143.0837 28348 696
144.09 4388 107
145.064 2728 67
145.0998 16496 405
146.0673 340 8
146.1031 2340 57
147.0797 1276 31
147.1132 404 9
149.0952 312 7
150.1011 424 10
152.0611 4944 121
153.0685 9608 236
154.0757 9144 224
155.0844 21332 524
156.0918 36872 906
157.0993 21560 529
158.0721 1520 37
158.1027 2364 58
159.0789 1064 26
159.1148 2952 72
160.1195 304 7
163.1101 960 23
165.0687 36776 903
166.0758 16876 414
167.0838 14524 356
168.0912 7724 189
169.0636 2392 58
169.0997 21236 521
170.0707 1268 31
170.1055 5532 135
171.0791 8684 213
171.1155 13612 334
172.0842 1968 48
172.1192 2060 50
173.0966 496 12
177.0694 440 10
178.0762 8368 205
179.0841 28376 697
180.0917 28144 691
181.0634 4488 110
181.0992 10616 260
182.071 8840 217
182.1069 6620 162
183.0787 3556 87
183.1155 8860 217
184.0871 3264 80
184.1204 2596 63
185.0948 8972 220
185.1299 1028 25
186.0998 1884 46
187.1078 476 11
190.0736 312 7
191.0844 1680 41
192.0915 8736 214
193.1 18520 455
194.1071 11144 273
195.0809 944 23
195.1153 12528 307
196.0875 7592 186
196.1207 2896 71
197.0951 30672 753
197.1307 2632 64
198.1001 6356 156
198.1352 632 15
199.1105 4064 99
200.1144 664 16
205.0994 500 12
206.107 1024 25
207.1156 14340 352
208.1223 5132 126
209.0961 320 7
209.1319 1588 39
210.1031 688 16
211.1108 13364 328
211.1493 740 18
212.1181 17484 429
213.123 3760 92
220.1235 640 15
221.1318 980 24
222.1401 2180 53
223.1418 572 14
225.1259 2828 69
226.0445 328 8
226.1352 972 23
227.1428 1284 31
237.162 316 7
239.1432 420 10
240.1521 836 20
//
