ACCESSION: MSBNK-Athens_Univ-AU245205
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 12.651 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$FOCUSED_ION: BASE_PEAK 255.1744
MS$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: splash10-004l-0900000000-181ea858879f06cb27d6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C9H7+ 1 115.0542 -4.77
116.0596 C9H8+ 1 116.0621 -21.39
117.0688 C9H9+ 1 117.0699 -9.27
118.0739 C8[13]CH9+ 1 118.0738 1.07
119.0479 C8H7O+ 1 119.0491 -10.6
119.085 C9H11+ 1 119.0855 -4.74
120.0875 C8[13]CH11+ 1 120.0894 -16.28
121.064 C8H9O+ 1 121.0648 -6.87
122.0703 C8H10O+ 1 122.0726 -18.74
123.0786 C8H11O+ 1 123.0804 -15.28
126.0454 C10H6+ 1 126.0464 -7.63
127.0534 C10H7+ 1 127.0542 -6.63
128.061 C10H8+ 1 128.0621 -7.99
129.0684 C10H9+ 1 129.0699 -11.55
130.0757 C10H10+ 1 130.0777 -15.1
131.0483 C9H7O+ 1 131.0491 -6.13
131.0839 C10H11+ 1 131.0855 -12.69
132.0573 C9H8O+ 1 132.057 2.49
132.0883 C9[13]CH11+ 1 132.0894 -8.41
133.0628 C9H9O+ 1 133.0648 -15.23
135.079 C9H11O+ 1 135.0804 -10.83
139.0536 C11H7+ 1 139.0542 -4.59
140.0607 C11H8+ 1 140.0621 -10.01
141.0687 C11H9+ 1 141.0699 -8.27
142.076 C11H10+ 1 142.0777 -12.12
143.0832 C11H11+ 1 143.0855 -16.27
144.0567 C10H8O+ 1 144.057 -1.71
144.0899 C11H12+ 1 144.0934 -23.78
145.0635 C10H9O+ 1 145.0648 -8.59
145.0996 C11H13+ 1 145.1012 -10.68
146.0669 C9[13]CH9O+ 1 146.0687 -12.09
150.0442 C12H6+ 1 150.0464 -14.45
151.0517 C12H7+ 1 151.0542 -16.48
152.0607 C12H8+ 1 152.0621 -8.79
153.0684 C12H9+ 1 153.0699 -9.88
154.0761 C12H10+ 1 154.0777 -10.25
155.0841 C12H11+ 1 155.0855 -9.18
156.0915 C12H12+ 1 156.0934 -11.78
157.0634 C11H9O+ 1 157.0648 -8.96
157.0978 C12H13+ 1 157.1012 -21.43
158.0707 C11H10O+ 1 158.0726 -11.81
158.1016 C11[13]CH13+ 1 158.1051 -21.8
159.0797 C11H11O+ 1 159.0804 -4.78
159.118 C12H15+ 1 159.1168 7.18
163.0522 C13H7+ 1 163.0542 -12.36
164.0604 C13H8+ 1 164.0621 -10.01
165.0686 C13H9+ 1 165.0699 -7.69
166.0746 C13H10+ 1 166.0777 -18.87
167.0841 C13H11+ 1 167.0855 -8.51
168.056 C12H8O+ 1 168.057 -5.59
168.0909 C13H12+ 1 168.0934 -14.72
169.0633 C12H9O+ 1 169.0648 -8.68
169.0994 C13H13+ 1 169.1012 -10.29
170.0714 C12H10O+ 1 170.0726 -7.02
170.1051 C13H14+ 1 170.109 -23.07
171.0791 C12H11O+ 1 171.0804 -7.9
171.1151 C13H15+ 1 171.1168 -9.82
172.0844 C12H12O+ 1 172.0883 -22.33
172.1195 C12[13]CH15+ 1 172.1207 -7.32
176.0612 C14H8+ 1 176.0621 -4.83
177.0678 C14H9+ 1 177.0699 -11.72
178.0764 C14H10+ 1 178.0777 -7.19
179.0838 C14H11+ 1 179.0855 -9.44
180.0908 C14H12+ 1 180.0934 -14.13
181.0631 C13H9O+ 1 181.0648 -9.14
181.0994 C14H13+ 1 181.1012 -10.04
182.071 C13H10O+ 1 182.0726 -8.83
182.1081 C14H14+ 1 182.109 -4.7
183.0775 C13H11O+ 1 183.0804 -15.87
183.1155 C14H15+ 1 183.1168 -7.18
184.0864 C13H12O+ 1 184.0883 -10.26
184.1208 C13[13]CH15+ 1 184.1207 0.49
185.0945 C13H13O+ 1 185.0961 -8.41
186.1008 C12[13]CH13O+ 1 186.1 4.1
189.0676 C15H9+ 1 189.0699 -12.21
190.0756 C15H10+ 1 190.0777 -10.93
191.0849 C15H11+ 1 191.0855 -3.09
192.092 C15H12+ 1 192.0934 -6.85
193.0998 C15H13+ 1 193.1012 -7.15
194.1054 C15H14+ 1 194.109 -18.42
195.0794 C14H11O+ 1 195.0804 -5.21
195.1141 C15H15+ 1 195.1168 -13.89
196.0868 C14H12O+ 1 196.0883 -7.35
196.12 C14[13]CH15+ 1 196.1207 -3.69
197.0947 C14H13O+ 1 197.0961 -7.09
198.0989 C13[13]CH13O+ 1 198.1 -5.57
199.1081 C14H15O+ 1 199.1117 -18.34
205.1009 C16H13+ 1 205.1012 -1.55
206.1061 C16H14+ 1 206.109 -14.14
207.1156 C16H15+ 1 207.1168 -6.13
208.1219 C15[13]CH15+ 1 208.1207 5.76
209.0956 C15H13O+ 1 209.0961 -2.17
210.1028 C15H14O+ 1 210.1039 -5.48
211.1109 C15H15O+ 1 211.1117 -3.8
212.1175 C15H16O+ 1 212.1196 -9.71
213.1219 C14[13]CH16O+ 1 213.1235 -7.55
221.1326 C17H17+ 1 221.1325 0.37
222.138 C17H18+ 1 222.1403 -10.2
225.1239 C16H17O+ 1 225.1274 -15.34
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
115.0537 15288 221
116.0596 3332 48
117.0688 4488 65
118.0739 612 8
119.0479 1428 20
119.085 6080 88
120.0875 708 10
121.064 1232 17
122.0703 380 5
123.0786 796 11
126.0454 792 11
127.0534 3764 54
128.061 43340 628
129.0684 27764 402
130.0757 9356 135
131.0483 360 5
131.0839 4980 72
132.0573 596 8
132.0883 600 8
133.0628 548 7
135.079 1372 19
139.0536 712 10
140.0607 468 6
141.0687 66928 970
142.076 38760 562
143.0832 15464 224
144.0567 388 5
144.0899 3448 50
145.0635 3888 56
145.0996 4476 64
146.0669 644 9
150.0442 352 5
151.0517 572 8
152.0607 14556 211
153.0684 22436 325
154.0761 16736 242
155.0841 31768 460
156.0915 21968 318
157.0634 1160 16
157.0978 5984 86
158.0707 1208 17
158.1016 704 10
159.0797 600 8
159.118 528 7
163.0522 528 7
164.0604 1012 14
165.0686 68872 999
166.0746 18108 262
167.0841 17756 257
168.056 792 11
168.0909 7608 110
169.0633 3256 47
169.0994 12012 174
170.0714 1276 18
170.1051 3024 43
171.0791 3736 54
171.1151 2616 37
172.0844 1220 17
172.1195 400 5
176.0612 1296 18
177.0678 1608 23
178.0764 28840 418
179.0838 44640 647
180.0908 19044 276
181.0631 15796 229
181.0994 6788 98
182.071 15672 227
182.1081 2440 35
183.0775 5576 80
183.1155 3492 50
184.0864 1668 24
184.1208 668 9
185.0945 3324 48
186.1008 644 9
189.0676 932 13
190.0756 1000 14
191.0849 6732 97
192.092 17632 255
193.0998 15800 229
194.1054 5132 74
195.0794 3380 49
195.1141 3164 45
196.0868 11488 166
196.12 692 10
197.0947 13996 203
198.0989 3060 44
199.1081 992 14
205.1009 1328 19
206.1061 1736 25
207.1156 8124 117
208.1219 1324 19
209.0956 576 8
210.1028 788 11
211.1109 6636 96
212.1175 2952 42
213.1219 620 8
221.1326 472 6
222.138 484 7
225.1239 756 10
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