ACCESSION: MSBNK-Athens_Univ-AU245203
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.690 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: splash10-06xt-0920000000-545140aeefb4c10f2c8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
111.0794 C7H11O+ 1 111.0804 -8.99
115.0531 C9H7+ 1 115.0542 -9.62
117.069 C9H9+ 1 117.0699 -7.49
119.0479 C8H7O+ 1 119.0491 -10.34
119.0843 C9H11+ 1 119.0855 -10.27
120.053 C7[13]CH7O+ 1 120.053 -0.06
120.0882 C8[13]CH11+ 1 120.0894 -10.42
121.0638 C8H9O+ 1 121.0648 -8.55
121.0997 C9H13+ 1 121.1012 -12.26
122.0706 C8H10O+ 1 122.0726 -16.23
123.0797 C8H11O+ 1 123.0804 -6.34
123.115 C9H15+ 1 123.1168 -15.17
127.0534 C10H7+ 1 127.0542 -6.53
128.0608 C10H8+ 1 128.0621 -9.93
129.0682 C10H9+ 1 129.0699 -13.18
130.0756 C10H10+ 1 130.0777 -15.93
131.0841 C10H11+ 1 131.0855 -11.18
132.0876 C9[13]CH11+ 1 132.0894 -14.21
133.0643 C9H9O+ 1 133.0648 -3.88
133.0998 C10H13+ 1 133.1012 -9.99
134.105 C9[13]CH13+ 1 134.1051 -0.39
135.0789 C9H11O+ 1 135.0804 -11.63
135.1156 C10H15+ 1 135.1168 -9.28
136.1198 C9[13]CH15+ 1 136.1207 -6.96
137.0949 C9H13O+ 1 137.0961 -8.66
139.1101 C9H15O+ 1 139.1117 -11.5
141.0686 C11H9+ 1 141.0699 -9.18
142.0762 C11H10+ 1 142.0777 -10.72
143.0838 C11H11+ 1 143.0855 -11.82
144.0884 C10[13]CH11+ 1 144.0894 -7.19
145.0998 C11H13+ 1 145.1012 -9.73
146.1032 C10[13]CH13+ 1 146.1051 -13.1
147.0787 C10H11O+ 1 147.0804 -11.86
147.1148 C11H15+ 1 147.1168 -13.71
148.0858 C10H12O+ 1 148.0883 -16.94
149.095 C10H13O+ 1 149.0961 -7.55
150.102 C10H14O+ 1 150.1039 -12.56
152.0608 C12H8+ 1 152.0621 -8.38
153.0682 C12H9+ 1 153.0699 -10.78
154.0757 C12H10+ 1 154.0777 -13.06
155.084 C12H11+ 1 155.0855 -9.81
156.0915 C12H12+ 1 156.0934 -12.05
157.0996 C12H13+ 1 157.1012 -10.33
158.0715 C11H10O+ 1 158.0726 -7.02
158.1032 C11[13]CH13+ 1 158.1051 -12.01
159.078 C11H11O+ 1 159.0804 -15.4
159.115 C12H15+ 1 159.1168 -11.18
160.0826 C10[13]CH11O+ 1 160.0843 -10.79
160.119 C11[13]CH15+ 1 160.1207 -10.84
161.0953 C11H13O+ 1 161.0961 -5.19
163.1104 C11H15O+ 1 163.1117 -8.11
164.1132 C10[13]CH15O+ 1 164.1156 -14.61
165.0683 C13H9+ 1 165.0699 -9.75
166.0755 C13H10+ 1 166.0777 -13.1
167.0837 C13H11+ 1 167.0855 -10.92
168.0911 C13H12+ 1 168.0934 -13.35
169.0995 C13H13+ 1 169.1012 -10.1
170.0715 C12H10O+ 1 170.0726 -6.43
170.105 C12[13]CH13+ 1 170.1051 -0.39
171.0787 C12H11O+ 1 171.0804 -10.2
171.1155 C13H15+ 1 171.1168 -7.88
172.0838 C11[13]CH11O+ 1 172.0843 -2.9
172.1189 C12[13]CH15+ 1 172.1207 -10.86
173.0942 C12H13O+ 1 173.0961 -10.8
173.129 C13H17+ 1 173.1325 -20.21
174.0984 C11[13]CH13O+ 1 174.1 -9.24
178.0773 C14H10+ 1 178.0777 -2.28
179.084 C14H11+ 1 179.0855 -8.69
180.092 C14H12+ 1 180.0934 -7.54
181.0636 C13H9O+ 1 181.0648 -6.73
181.0988 C14H13+ 1 181.1012 -12.89
182.0714 C13H10O+ 1 182.0726 -6.93
182.1069 C14H14+ 1 182.109 -11.77
183.0778 C13H11O+ 1 183.0804 -14.33
183.1153 C14H15+ 1 183.1168 -8.52
184.087 C13H12O+ 1 184.0883 -7.14
184.1201 C13[13]CH15+ 1 184.1207 -3.26
185.0948 C13H13O+ 1 185.0961 -6.95
185.1309 C14H17+ 1 185.1325 -8.53
186.0999 C13H14O+ 1 186.1039 -21.61
186.1346 C13[13]CH17+ 1 186.1364 -9.57
187.1102 C13H15O+ 1 187.1117 -8.1
188.1158 C12[13]CH15O+ 1 188.1156 0.91
192.0914 C15H12+ 1 192.0934 -10.07
193.0999 C15H13+ 1 193.1012 -6.64
194.1068 C15H14+ 1 194.109 -11.27
195.1154 C15H15+ 1 195.1168 -7.22
196.0874 C14H12O+ 1 196.0883 -4.32
196.1203 C14[13]CH15+ 1 196.1207 -2.16
197.0948 C14H13O+ 1 197.0961 -6.79
197.1308 C15H17+ 1 197.1325 -8.68
198.1008 C13[13]CH13O+ 1 198.1 3.87
198.1347 C14[13]CH17+ 1 198.1364 -8.34
199.1104 C14H15O+ 1 199.1117 -6.71
200.1146 C13[13]CH15O+ 1 200.1156 -5.17
201.1283 C14H17O+ 1 201.1274 4.65
206.1068 C16H14+ 1 206.109 -10.53
207.1154 C16H15+ 1 207.1168 -6.77
208.1231 C16H16+ 1 208.1247 -7.53
209.1313 C16H17+ 1 209.1325 -5.48
210.1345 C15[13]CH17+ 1 210.1364 -8.81
211.1106 C15H15O+ 1 211.1117 -5.2
211.1469 C16H19+ 1 211.1481 -5.59
212.1187 C15H16O+ 1 212.1196 -3.92
213.1244 C15H17O+ 1 213.1274 -13.84
213.1636 C16H21+ 1 213.1638 -0.66
214.1286 C14[13]CH17O+ 1 214.1313 -12.79
220.1238 C17H16+ 1 220.1247 -3.7
221.1318 C17H17+ 1 221.1325 -3.06
222.1387 C17H18+ 1 222.1403 -7.08
223.1421 C16[13]CH18+ 1 223.1442 -9.64
225.1265 C16H17O+ 1 225.1274 -4.11
226.0425 C17H6O+ 1 226.0413 5.37
226.1344 C16H18O+ 1 226.1352 -3.47
227.142 C16H19O+ 1 227.143 -4.73
228.1455 C15[13]CH19O+ 1 228.1469 -6.33
235.1487 C18H19+ 1 235.1481 2.39
237.1628 C18H21+ 1 237.1638 -4.07
238.166 C17[13]CH21+ 1 238.1677 -7.1
240.1496 C17H20O+ 1 240.1509 -5.35
241.1556 C16[13]CH20O+ 1 241.1548 3.53
255.1733 C18H23O+ 1 255.1743 -4.06
256.1772 C17[13]CH23O+ 1 256.1782 -4.18
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
111.0794 352 5
115.0531 2676 40
117.069 3580 54
119.0479 6176 93
119.0843 16308 247
120.053 764 11
120.0882 2116 32
121.0638 2256 34
121.0997 2028 30
122.0706 704 10
123.0797 2764 42
123.115 620 9
127.0534 364 5
128.0608 7956 120
129.0682 9328 141
130.0756 6552 99
131.0841 14320 217
132.0876 1612 24
133.0643 408 6
133.0998 3024 45
134.105 368 5
135.0789 3388 51
135.1156 3776 57
136.1198 448 6
137.0949 3124 47
139.1101 760 11
141.0686 6628 100
142.0762 17424 264
143.0838 33304 506
144.0884 5264 80
145.0998 30208 459
146.1032 3480 52
147.0787 2136 32
147.1148 2088 31
148.0858 400 6
149.095 848 12
150.102 964 14
152.0608 808 12
153.0682 4172 63
154.0757 2708 41
155.084 15416 234
156.0915 21640 329
157.0996 45884 697
158.0715 1236 18
158.1032 5848 88
159.078 2408 36
159.115 11208 170
160.0826 416 6
160.119 1516 23
161.0953 1096 16
163.1104 6588 100
164.1132 876 13
165.0683 14256 216
166.0755 9416 143
167.0837 7080 107
168.0911 3696 56
169.0995 18256 277
170.0715 712 10
170.105 4056 61
171.0787 17412 264
171.1155 49040 745
172.0838 2604 39
172.1189 6772 102
173.0942 2544 38
173.129 996 15
174.0984 400 6
178.0773 1564 23
179.084 9296 141
180.092 20592 313
181.0636 792 12
181.0988 14896 226
182.0714 952 14
182.1069 7868 119
183.0778 1144 17
183.1153 21440 325
184.087 2484 37
184.1201 4196 63
185.0948 21248 323
185.1309 4600 69
186.0999 5128 77
186.1346 592 9
187.1102 2624 39
188.1158 420 6
192.0914 1220 18
193.0999 11236 170
194.1068 12324 187
195.1154 39928 607
196.0874 3492 53
196.1203 6948 105
197.0948 20188 306
197.1308 11232 170
198.1008 4756 72
198.1347 1712 26
199.1104 25108 381
200.1146 4612 70
201.1283 576 8
206.1068 532 8
207.1154 11628 176
208.1231 8780 133
209.1313 9476 144
210.1345 1172 17
211.1106 10080 153
211.1469 3388 51
212.1187 65708 999
213.1244 23984 364
213.1636 1384 21
214.1286 3472 52
220.1238 808 12
221.1318 492 7
222.1387 8268 125
223.1421 1844 28
225.1265 3160 48
226.0425 348 5
226.1344 2484 37
227.142 7960 121
228.1455 1064 16
235.1487 592 9
237.1628 8424 128
238.166 1152 17
240.1496 3036 46
241.1556 588 8
255.1733 5456 82
256.1772 964 14
//
