ACCESSION: MSBNK-UFZ-WANA0290155BE0PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-06r2-1910000000-cadfca6ab1e1c85a9934
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.73
69.0333 C4H5O+ 1 69.0335 -3.49
69.0696 C5H9+ 1 69.0699 -3.61
71.049 C4H7O+ 1 71.0491 -2
79.0541 C6H7+ 1 79.0542 -1.86
81.0697 C6H9+ 1 81.0699 -1.77
83.049 C5H7O+ 1 83.0491 -1.69
83.0854 C6H11+ 1 83.0855 -1.15
85.0648 C5H9O+ 1 85.0648 -0.1
91.0541 C7H7+ 1 91.0542 -0.97
93.0698 C7H9+ 1 93.0699 -1.05
95.0854 C7H11+ 1 95.0855 -1.54
97.0647 C6H9O+ 1 97.0648 -1.21
105.0697 C8H9+ 1 105.0699 -1.44
107.049 C7H7O+ 1 107.0491 -1.35
107.0854 C8H11+ 1 107.0855 -1.28
109.0647 C7H9O+ 1 109.0648 -1.12
109.101 C8H13+ 1 109.1012 -1.2
111.0803 C7H11O+ 1 111.0804 -1.37
117.0697 C9H9+ 1 117.0699 -1.12
119.049 C8H7O+ 1 119.0491 -1.09
119.0854 C9H11+ 1 119.0855 -1.23
121.0647 C8H9O+ 1 121.0648 -0.63
121.101 C9H13+ 1 121.1012 -1.71
123.0803 C8H11O+ 1 123.0804 -1.5
123.1167 C9H15+ 1 123.1168 -0.95
125.0959 C8H13O+ 1 125.0961 -1.18
129.0698 C10H9+ 1 129.0699 -0.57
131.0853 C10H11+ 1 131.0855 -1.49
133.1009 C10H13+ 1 133.1012 -1.92
135.0803 C9H11O+ 1 135.0804 -0.7
135.1167 C10H15+ 1 135.1168 -1.22
137.096 C9H13O+ 1 137.0961 -0.48
141.0696 C11H9+ 1 141.0699 -1.97
142.0775 C11H10+ 1 142.0777 -1.53
143.0853 C11H11+ 1 143.0855 -1.31
145.101 C11H13+ 1 145.1012 -1.29
147.0801 C10H11O+ 1 147.0804 -2.05
147.1166 C11H15+ 1 147.1168 -1.69
149.0959 C10H13O+ 1 149.0961 -1.1
150.1039 C10H14O+ 1 150.1039 -0.19
155.0853 C12H11+ 1 155.0855 -1.37
156.0932 C12H12+ 1 156.0934 -1.17
157.101 C12H13+ 1 157.1012 -0.98
159.0803 C11H11O+ 1 159.0804 -0.83
159.1165 C12H15+ 1 159.1168 -1.75
161.0963 C11H13O+ 1 161.0961 1.44
163.1115 C11H15O+ 1 163.1117 -1.48
166.0776 C13H10+ 1 166.0777 -0.7
167.0854 C13H11+ 1 167.0855 -0.52
169.101 C13H13+ 1 169.1012 -1.22
171.0802 C12H11O+ 1 171.0804 -1.15
171.1166 C13H15+ 1 171.1168 -1.11
173.096 C12H13O+ 1 173.0961 -0.6
179.0852 C14H11+ 1 179.0855 -2.04
180.0932 C14H12+ 1 180.0934 -0.92
181.101 C14H13+ 1 181.1012 -0.74
182.1088 C14H14+ 1 182.109 -1.06
183.1166 C14H15+ 1 183.1168 -1.29
184.1244 C14H16+ 1 184.1247 -1.61
185.0958 C13H13O+ 1 185.0961 -1.38
185.1321 C14H17+ 1 185.1325 -1.83
186.1036 C13H14O+ 1 186.1039 -1.85
187.1116 C13H15O+ 1 187.1117 -0.69
193.101 C15H13+ 1 193.1012 -1.04
194.1089 C15H14+ 1 194.109 -0.63
195.1166 C15H15+ 1 195.1168 -1.17
196.1242 C15H16+ 1 196.1247 -2.24
197.0959 C14H13O+ 1 197.0961 -0.93
197.1322 C15H17+ 1 197.1325 -1.29
198.1035 C14H14O+ 1 198.1039 -2.07
199.1115 C14H15O+ 1 199.1117 -1.13
200.1193 C14H16O+ 1 200.1196 -1.5
207.1166 C16H15+ 1 207.1168 -0.97
208.1244 C16H16+ 1 208.1247 -1.32
209.1323 C16H17+ 1 209.1325 -1.08
211.1115 C15H15O+ 1 211.1117 -1.08
211.1479 C16H19+ 1 211.1481 -1.19
212.1193 C15H16O+ 1 212.1196 -1.2
213.1271 C15H17O+ 1 213.1274 -1.48
222.1401 C17H18+ 1 222.1403 -1.1
226.1355 C16H18O+ 1 226.1352 1.08
227.1427 C16H19O+ 1 227.143 -1.53
237.1635 C18H21+ 1 237.1638 -1.37
240.1511 C17H20O+ 1 240.1509 0.93
255.1742 C18H23O+ 1 255.1743 -0.39
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
67.054 10914.7 44
69.0333 12629.9 51
69.0696 24135.1 97
71.049 4303.4 17
79.0541 13342.7 53
81.0697 12090.9 48
83.049 3125.1 12
83.0854 9158.8 37
85.0648 5444 22
91.0541 12757.8 51
93.0698 39269.6 158
95.0854 21733.1 87
97.0647 205540.1 830
105.0697 247194.6 999
107.049 2244.1 9
107.0854 27503 111
109.0647 7358.1 29
109.101 24520.7 99
111.0803 118695.7 479
117.0697 14831.9 59
119.049 59602.7 240
119.0854 133899.2 541
121.0647 12348.6 49
121.101 19837.7 80
123.0803 21992.6 88
123.1167 3031.8 12
125.0959 2403.4 9
129.0698 11100 44
131.0853 56608.3 228
133.1009 13232.5 53
135.0803 9530 38
135.1167 18490.2 74
137.096 14359.2 58
141.0696 2819.3 11
142.0775 21087 85
143.0853 84518.4 341
145.101 126956.3 513
147.0801 6061.2 24
147.1166 12314.2 49
149.0959 4274.2 17
150.1039 3584.8 14
155.0853 29543.5 119
156.0932 31330.8 126
157.101 149760.4 605
159.0803 7950.1 32
159.1165 38517.1 155
161.0963 2364.2 9
163.1115 25231.3 101
166.0776 13676.2 55
167.0854 12721.3 51
169.101 48370.6 195
171.0802 33281 134
171.1166 158526.9 640
173.096 7358.6 29
179.0852 11160.6 45
180.0932 36538.5 147
181.101 32697.4 132
182.1088 14499.2 58
183.1166 58548.2 236
184.1244 1968.4 7
185.0958 55410.5 223
185.1321 10714 43
186.1036 7493.2 30
187.1116 6057.2 24
193.101 22097.8 89
194.1089 23246.9 93
195.1166 119314.2 482
196.1242 4469.4 18
197.0959 34755.4 140
197.1322 34982.7 141
198.1035 5416.1 21
199.1115 65777 265
200.1193 1853.2 7
207.1166 25601.5 103
208.1244 18455.1 74
209.1323 21707.7 87
211.1115 24922.6 100
211.1479 9443.1 38
212.1193 209130.8 845
213.1271 53454.9 216
222.1401 24866.3 100
226.1355 5683.3 22
227.1427 20566.9 83
237.1635 20339.6 82
240.1511 10270.3 41
255.1742 15131.1 61
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