ACCESSION: MSBNK-UFZ-WANA0290213166PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
CH$NAME: 4-Methylbenzylidene camphor
CH$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$EXACT_MASS: 254.167065324
CH$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$LINK: CHEMSPIDER
21230038
CH$LINK: COMPTOX
DTXSID8047896
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.579 min
MS$FOCUSED_ION: BASE_PEAK 255.1745
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 19049432
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-0bta-1910000000-907ddd56c01ad2da20d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.29
69.0332 C4H5O+ 1 69.0335 -3.5
69.0696 C5H9+ 1 69.0699 -4.06
71.0488 C4H7O+ 1 71.0491 -4.27
77.0383 C6H5+ 1 77.0386 -3.78
79.054 C6H7+ 1 79.0542 -2.77
81.0697 C6H9+ 1 81.0699 -2.29
83.0489 C5H7O+ 1 83.0491 -2.48
83.0854 C6H11+ 1 83.0855 -1.85
85.0647 C5H9O+ 1 85.0648 -1.16
91.054 C7H7+ 1 91.0542 -2.33
92.0619 C7H8+ 1 92.0621 -1.65
93.0697 C7H9+ 1 93.0699 -2.13
95.0491 C6H7O+ 1 95.0491 -0.25
95.0853 C7H11+ 1 95.0855 -2.34
97.0646 C6H9O+ 1 97.0648 -1.91
103.0541 C8H7+ 1 103.0542 -1.56
105.0696 C8H9+ 1 105.0699 -2.19
107.0488 C7H7O+ 1 107.0491 -2.85
107.0853 C8H11+ 1 107.0855 -2.15
108.0568 C7H8O+ 1 108.057 -1.49
109.0645 C7H9O+ 1 109.0648 -3.09
109.1009 C8H13+ 1 109.1012 -2.26
111.0802 C7H11O+ 1 111.0804 -2.06
115.0539 C9H7+ 1 115.0542 -3.19
117.0697 C9H9+ 1 117.0699 -1.7
119.0489 C8H7O+ 1 119.0491 -2.12
119.0853 C9H11+ 1 119.0855 -2.06
121.0646 C8H9O+ 1 121.0648 -1.89
121.1009 C9H13+ 1 121.1012 -1.96
123.0802 C8H11O+ 1 123.0804 -2.11
123.1167 C9H15+ 1 123.1168 -0.82
128.062 C10H8+ 1 128.0621 -0.21
129.0696 C10H9+ 1 129.0699 -1.86
130.0775 C10H10+ 1 130.0777 -1.73
131.0852 C10H11+ 1 131.0855 -2.17
133.1009 C10H13+ 1 133.1012 -1.9
135.0802 C9H11O+ 1 135.0804 -1.69
135.1166 C10H15+ 1 135.1168 -1.87
137.096 C9H13O+ 1 137.0961 -0.89
141.0695 C11H9+ 1 141.0699 -2.7
142.0774 C11H10+ 1 142.0777 -1.83
143.0853 C11H11+ 1 143.0855 -1.93
144.0933 C11H12+ 1 144.0934 -0.54
145.1009 C11H13+ 1 145.1012 -2.12
147.0802 C10H11O+ 1 147.0804 -1.51
147.1167 C11H15+ 1 147.1168 -1.05
149.0962 C10H13O+ 1 149.0961 0.76
153.0698 C12H9+ 1 153.0699 -0.26
154.0775 C12H10+ 1 154.0777 -1.46
155.0853 C12H11+ 1 155.0855 -1.75
156.0931 C12H12+ 1 156.0934 -1.84
157.1009 C12H13+ 1 157.1012 -1.74
158.0728 C11H10O+ 1 158.0726 1.41
159.0802 C11H11O+ 1 159.0804 -1.77
159.1164 C12H15+ 1 159.1168 -2.5
163.1116 C11H15O+ 1 163.1117 -1.16
165.0696 C13H9+ 1 165.0699 -1.38
166.0774 C13H10+ 1 166.0777 -1.73
167.0852 C13H11+ 1 167.0855 -1.72
168.0931 C13H12+ 1 168.0934 -1.79
169.1009 C13H13+ 1 169.1012 -1.78
170.1086 C13H14+ 1 170.109 -2.12
171.0801 C12H11O+ 1 171.0804 -2.06
171.1165 C13H15+ 1 171.1168 -1.84
172.0887 C12H12O+ 1 172.0883 2.75
173.0959 C12H13O+ 1 173.0961 -1.23
178.077 C14H10+ 1 178.0777 -3.91
179.0853 C14H11+ 1 179.0855 -1.42
180.0931 C14H12+ 1 180.0934 -1.66
181.1008 C14H13+ 1 181.1012 -1.98
182.1087 C14H14+ 1 182.109 -1.63
183.0797 C13H11O+ 1 183.0804 -4.24
183.1165 C14H15+ 1 183.1168 -1.95
184.0878 C13H12O+ 1 184.0883 -2.47
184.1242 C14H16+ 1 184.1247 -2.51
185.0957 C13H13O+ 1 185.0961 -2.04
185.132 C14H17+ 1 185.1325 -2.33
186.1035 C13H14O+ 1 186.1039 -2.43
187.1115 C13H15O+ 1 187.1117 -1.19
192.0932 C15H12+ 1 192.0934 -0.95
193.1008 C15H13+ 1 193.1012 -1.81
194.1088 C15H14+ 1 194.109 -1.24
195.1165 C15H15+ 1 195.1168 -1.7
196.0879 C14H12O+ 1 196.0883 -1.8
197.0957 C14H13O+ 1 197.0961 -1.86
197.1322 C15H17+ 1 197.1325 -1.44
198.1038 C14H14O+ 1 198.1039 -0.53
199.1114 C14H15O+ 1 199.1117 -1.67
207.1165 C16H15+ 1 207.1168 -1.52
208.1245 C16H16+ 1 208.1247 -0.62
209.132 C16H17+ 1 209.1325 -2.22
211.1113 C15H15O+ 1 211.1117 -2.07
211.1476 C16H19+ 1 211.1481 -2.33
212.1192 C15H16O+ 1 212.1196 -1.84
213.127 C15H17O+ 1 213.1274 -2.04
222.1399 C17H18+ 1 222.1403 -2
225.1269 C16H17O+ 1 225.1274 -2.12
226.1344 C16H18O+ 1 226.1352 -3.72
227.1429 C16H19O+ 1 227.143 -0.48
237.1642 C18H21+ 1 237.1638 1.81
240.1504 C17H20O+ 1 240.1509 -2.04
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
67.0539 19270.6 43
69.0332 17149.5 38
69.0696 45665.9 102
71.0488 6144.6 13
77.0383 5417 12
79.054 33895.2 75
81.0697 22660.9 50
83.0489 8847.5 19
83.0854 11225.7 25
85.0647 4957.3 11
91.054 51636.6 115
92.0619 5168.9 11
93.0697 85795.8 192
95.0491 2599 5
95.0853 30749.7 68
97.0646 248887.3 557
103.0541 3620 8
105.0696 446052.6 999
107.0488 9585.3 21
107.0853 45063.7 100
108.0568 3239.1 7
109.0645 14173.7 31
109.1009 26771.6 59
111.0802 145699.3 326
115.0539 4528.8 10
117.0697 35126.2 78
119.0489 81010.6 181
119.0853 216732.8 485
121.0646 18628.1 41
121.1009 25442.1 56
123.0802 26554.4 59
123.1167 3065.4 6
128.062 15578.2 34
129.0696 36704.6 82
130.0775 32191.7 72
131.0852 82827.1 185
133.1009 14523.8 32
135.0802 14056.9 31
135.1166 14781.8 33
137.096 15573.7 34
141.0695 11602.2 25
142.0774 76672.9 171
143.0853 141494.1 316
144.0933 10114.6 22
145.1009 160947.1 360
147.0802 7929.5 17
147.1167 8593.6 19
149.0962 4714.8 10
153.0698 11488.1 25
154.0775 9433.3 21
155.0853 61327.4 137
156.0931 103803 232
157.1009 180612.7 404
158.0728 4146.5 9
159.0802 14485.2 32
159.1164 34348.4 76
163.1116 16409.9 36
165.0696 49885.6 111
166.0774 38011.9 85
167.0852 29008.1 64
168.0931 19650.8 44
169.1009 86475 193
170.1086 13542 30
171.0801 49421.5 110
171.1165 164832.8 369
172.0887 4111.2 9
173.0959 7646 17
178.077 3259.8 7
179.0853 41415 92
180.0931 92513.9 207
181.1008 37747.9 84
182.1087 30649.7 68
183.0797 4765.8 10
183.1165 60871.6 136
184.0878 12604.7 28
184.1242 4013.3 8
185.0957 67487.5 151
185.132 11054 24
186.1035 9343.6 20
187.1115 4633.9 10
192.0932 6829 15
193.1008 56186.4 125
194.1088 44485.4 99
195.1165 118111.3 264
196.0879 13963.3 31
197.0957 108916.7 243
197.1322 24282.9 54
198.1038 11240.6 25
199.1114 49329.5 110
207.1165 46739.1 104
208.1245 15831.7 35
209.132 19195.9 42
211.1113 53987.7 120
211.1476 4764.2 10
212.1192 219225.9 490
213.127 29653.1 66
222.1399 21290.1 47
225.1269 8700.6 19
226.1344 6732.3 15
227.1429 14448.4 32
237.1642 3766.5 8
240.1504 8101.2 18
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