ACCESSION: MSBNK-UFZ-WANA029011C9CFPH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.558 min
MS$FOCUSED_ION: BASE_PEAK 255.1748
MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738378
MS$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$SPLASH: splash10-0bt9-1950000000-168d6699e816fb8be6a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0539 C5H7+ 1 67.0542 -4.98
69.0332 C4H5O+ 1 69.0335 -3.93
69.0696 C5H9+ 1 69.0699 -3.5
81.0697 C6H9+ 1 81.0699 -1.96
83.0491 C5H7O+ 1 83.0491 -0.95
83.0854 C6H11+ 1 83.0855 -1.52
85.0647 C5H9O+ 1 85.0648 -1.18
93.0698 C7H9+ 1 93.0699 -1.3
95.0854 C7H11+ 1 95.0855 -1.22
97.0647 C6H9O+ 1 97.0648 -1.37
99.0803 C6H11O+ 1 99.0804 -1.83
105.0697 C8H9+ 1 105.0699 -1.66
107.0854 C8H11+ 1 107.0855 -1.5
109.0645 C7H9O+ 1 109.0648 -2.45
109.101 C8H13+ 1 109.1012 -1.34
111.0803 C7H11O+ 1 111.0804 -1.58
117.0697 C9H9+ 1 117.0699 -1.45
119.0489 C8H7O+ 1 119.0491 -1.73
119.0853 C9H11+ 1 119.0855 -1.68
121.0646 C8H9O+ 1 121.0648 -1.64
121.101 C9H13+ 1 121.1012 -1.65
123.0803 C8H11O+ 1 123.0804 -1.32
123.1167 C9H15+ 1 123.1168 -1.01
125.0961 C8H13O+ 1 125.0961 0.28
131.0853 C10H11+ 1 131.0855 -1.6
133.101 C10H13+ 1 133.1012 -1.69
135.0801 C9H11O+ 1 135.0804 -2.74
135.1165 C10H15+ 1 135.1168 -2.12
137.096 C9H13O+ 1 137.0961 -0.7
143.0853 C11H11+ 1 143.0855 -1.31
145.101 C11H13+ 1 145.1012 -1.29
147.0801 C10H11O+ 1 147.0804 -2.46
147.1167 C11H15+ 1 147.1168 -1.17
149.0957 C10H13O+ 1 149.0961 -2.44
155.0855 C12H11+ 1 155.0855 0.01
156.094 C12H12+ 1 156.0934 4.3
157.101 C12H13+ 1 157.1012 -1.17
159.0804 C11H11O+ 1 159.0804 -0.25
159.1166 C12H15+ 1 159.1168 -1.46
163.1115 C11H15O+ 1 163.1117 -1.48
169.101 C13H13+ 1 169.1012 -1.13
171.0802 C12H11O+ 1 171.0804 -1.33
171.1166 C13H15+ 1 171.1168 -1.29
173.0958 C12H13O+ 1 173.0961 -1.57
173.1329 C13H17+ 1 173.1325 2.62
181.101 C14H13+ 1 181.1012 -0.74
183.1166 C14H15+ 1 183.1168 -1.21
185.0959 C13H13O+ 1 185.0961 -1.29
185.1321 C14H17+ 1 185.1325 -1.83
186.1036 C13H14O+ 1 186.1039 -1.44
187.1116 C13H15O+ 1 187.1117 -0.93
193.1009 C15H13+ 1 193.1012 -1.52
194.1087 C15H14+ 1 194.109 -1.81
195.1166 C15H15+ 1 195.1168 -1.24
197.1322 C15H17+ 1 197.1325 -1.21
199.1114 C14H15O+ 1 199.1117 -1.51
207.1167 C16H15+ 1 207.1168 -0.45
208.1244 C16H16+ 1 208.1247 -1.32
209.1322 C16H17+ 1 209.1325 -1.37
211.1114 C15H15O+ 1 211.1117 -1.73
211.1479 C16H19+ 1 211.1481 -0.97
212.1193 C15H16O+ 1 212.1196 -1.35
213.1271 C15H17O+ 1 213.1274 -1.55
213.1634 C16H21+ 1 213.1638 -1.8
222.1399 C17H18+ 1 222.1403 -1.72
226.1352 C16H18O+ 1 226.1352 0
227.1427 C16H19O+ 1 227.143 -1.6
227.1794 C17H23+ 1 227.1794 -0.3
237.1635 C18H21+ 1 237.1638 -1.24
240.1506 C17H20O+ 1 240.1509 -1.16
255.174 C18H23O+ 1 255.1743 -1.17
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
67.0539 5220.8 5
69.0332 9239.5 10
69.0696 23843.7 26
81.0697 15590 17
83.0491 7785.4 8
83.0854 17742.2 19
85.0647 25383.6 28
93.0698 13545.8 15
95.0854 39414.5 44
97.0647 377283.5 424
99.0803 14303.8 16
105.0697 236511.3 265
107.0854 16966.1 19
109.0645 6650.3 7
109.101 67666.4 76
111.0803 301087.6 338
117.0697 4857.9 5
119.0489 95591 107
119.0853 135475.7 152
121.0646 10007.3 11
121.101 29061 32
123.0803 31612.7 35
123.1167 13743.9 15
125.0961 6361.3 7
131.0853 89776.5 100
133.101 26323.5 29
135.0801 9893 11
135.1165 26213 29
137.096 32987.8 37
143.0853 74819.1 84
145.101 134480.4 151
147.0801 7638.1 8
147.1167 47399.1 53
149.0957 10765.4 12
155.0855 20758.8 23
156.094 3286.7 3
157.101 359705.6 404
159.0804 24899.5 28
159.1166 94992.7 106
163.1115 104884.8 117
169.101 55686.5 62
171.0802 70571.8 79
171.1166 334058.1 375
173.0958 45929.5 51
173.1329 5199.8 5
181.101 34568.2 38
183.1166 154448 173
185.0959 120754 135
185.1321 36073.8 40
186.1036 5029.9 5
187.1116 19170.3 21
193.1009 8708.2 9
194.1087 4954.8 5
195.1166 230503.7 259
197.1322 151711.4 170
199.1114 227729.8 256
207.1167 6332.4 7
208.1244 25998.4 29
209.1322 54278.5 61
211.1114 41270.4 46
211.1479 62841.9 70
212.1193 410669.2 461
213.1271 305772.2 343
213.1634 35551 39
222.1399 28897.5 32
226.1352 8874.4 9
227.1427 69092.4 77
227.1794 39654 44
237.1635 296640.3 333
240.1506 8362.5 9
255.174 888261.7 999
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