ACCESSION: MSBNK-UFZ-WANA029013D9F1PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-06r2-1930000000-29ce14a0bbcdc2011558
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.84
69.0333 C4H5O+ 1 69.0335 -3.49
69.0696 C5H9+ 1 69.0699 -3.61
71.049 C4H7O+ 1 71.0491 -2.32
79.054 C6H7+ 1 79.0542 -2.54
81.0697 C6H9+ 1 81.0699 -2.53
83.049 C5H7O+ 1 83.0491 -1.41
83.0854 C6H11+ 1 83.0855 -1.52
85.0646 C5H9O+ 1 85.0648 -2.26
91.054 C7H7+ 1 91.0542 -2.31
93.0697 C7H9+ 1 93.0699 -1.71
95.0854 C7H11+ 1 95.0855 -1.46
97.0647 C6H9O+ 1 97.0648 -1.45
99.0801 C6H11O+ 1 99.0804 -3.21
105.0697 C8H9+ 1 105.0699 -1.81
107.049 C7H7O+ 1 107.0491 -0.99
107.0854 C8H11+ 1 107.0855 -1.64
109.0646 C7H9O+ 1 109.0648 -1.47
109.101 C8H13+ 1 109.1012 -1.48
111.0803 C7H11O+ 1 111.0804 -1.65
117.0697 C9H9+ 1 117.0699 -1.77
119.0489 C8H7O+ 1 119.0491 -1.8
119.0853 C9H11+ 1 119.0855 -1.68
121.0646 C8H9O+ 1 121.0648 -1.52
121.1009 C9H13+ 1 121.1012 -2.09
123.0802 C8H11O+ 1 123.0804 -1.94
123.1166 C9H15+ 1 123.1168 -1.51
125.0961 C8H13O+ 1 125.0961 0.16
129.0696 C10H9+ 1 129.0699 -2.11
131.0853 C10H11+ 1 131.0855 -1.84
133.1008 C10H13+ 1 133.1012 -2.5
135.0801 C9H11O+ 1 135.0804 -2.51
135.1166 C10H15+ 1 135.1168 -1.9
137.0959 C9H13O+ 1 137.0961 -1.37
141.0705 C11H9+ 1 141.0699 4.74
142.0774 C11H10+ 1 142.0777 -2.17
143.0853 C11H11+ 1 143.0855 -1.41
145.1009 C11H13+ 1 145.1012 -1.61
147.08 C10H11O+ 1 147.0804 -2.78
147.1165 C11H15+ 1 147.1168 -2.42
149.0958 C10H13O+ 1 149.0961 -1.92
150.1036 C10H14O+ 1 150.1039 -2.42
155.0853 C12H11+ 1 155.0855 -1.66
156.0931 C12H12+ 1 156.0934 -1.86
157.101 C12H13+ 1 157.1012 -1.17
159.0804 C11H11O+ 1 159.0804 -0.44
159.1165 C12H15+ 1 159.1168 -2.03
161.0959 C11H13O+ 1 161.0961 -1.49
163.1115 C11H15O+ 1 163.1117 -1.76
166.0775 C13H10+ 1 166.0777 -1.44
167.085 C13H11+ 1 167.0855 -3.16
169.1009 C13H13+ 1 169.1012 -1.77
171.0803 C12H11O+ 1 171.0804 -1.06
171.1166 C13H15+ 1 171.1168 -1.38
173.0958 C12H13O+ 1 173.0961 -1.48
173.1317 C13H17+ 1 173.1325 -4.35
179.0847 C14H11+ 1 179.0855 -4.34
180.0932 C14H12+ 1 180.0934 -1.01
181.1009 C14H13+ 1 181.1012 -1.41
182.1087 C14H14+ 1 182.109 -1.73
183.1165 C14H15+ 1 183.1168 -1.79
184.1242 C14H16+ 1 184.1247 -2.27
185.0959 C13H13O+ 1 185.0961 -1.13
185.1322 C14H17+ 1 185.1325 -1.5
186.1035 C13H14O+ 1 186.1039 -2.01
187.1115 C13H15O+ 1 187.1117 -1.09
193.1011 C15H13+ 1 193.1012 -0.17
194.1089 C15H14+ 1 194.109 -0.55
195.1166 C15H15+ 1 195.1168 -1.4
196.1252 C15H16+ 1 196.1247 2.82
197.0959 C14H13O+ 1 197.0961 -1.16
197.1322 C15H17+ 1 197.1325 -1.21
198.1036 C14H14O+ 1 198.1039 -1.69
199.1114 C14H15O+ 1 199.1117 -1.67
200.1198 C14H16O+ 1 200.1196 1.33
207.1168 C16H15+ 1 207.1168 -0.16
208.1245 C16H16+ 1 208.1247 -0.66
209.1323 C16H17+ 1 209.1325 -1.08
211.1115 C15H15O+ 1 211.1117 -1.37
211.1479 C16H19+ 1 211.1481 -1.12
212.1193 C15H16O+ 1 212.1196 -1.42
213.1271 C15H17O+ 1 213.1274 -1.48
213.1635 C16H21+ 1 213.1638 -1.37
222.1399 C17H18+ 1 222.1403 -1.92
226.1349 C16H18O+ 1 226.1352 -1.62
227.1427 C16H19O+ 1 227.143 -1.67
227.1792 C17H23+ 1 227.1794 -0.9
237.1635 C18H21+ 1 237.1638 -1.18
240.1504 C17H20O+ 1 240.1509 -2.12
255.174 C18H23O+ 1 255.1743 -1.29
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
67.054 7664.6 20
69.0333 11895.9 31
69.0696 25785 67
71.049 6767.2 17
79.054 10083.6 26
81.0697 14207 37
83.049 7920 20
83.0854 12129.7 31
85.0646 12023.5 31
91.054 3999.8 10
93.0697 30898.9 81
95.0854 33204.1 87
97.0647 343359.7 904
99.0801 5891.1 15
105.0697 300389.8 791
107.049 2987.2 7
107.0854 25586.6 67
109.0646 10647.4 28
109.101 44601.5 117
111.0803 227417 599
117.0697 10114.8 26
119.0489 89098.5 234
119.0853 164412.8 433
121.0646 14786.3 38
121.1009 28344.5 74
123.0802 33845.2 89
123.1166 5683.9 14
125.0961 4578.8 12
129.0696 4974.4 13
131.0853 78543.5 206
133.1008 21064 55
135.0801 11550.4 30
135.1166 30566.8 80
137.0959 28106.9 74
141.0705 3663.5 9
142.0774 7034.4 18
143.0853 85933.7 226
145.1009 168979.7 445
147.08 8786.1 23
147.1165 33349.8 87
149.0958 8772.9 23
150.1036 5574.3 14
155.0853 30450.1 80
156.0931 13705.5 36
157.101 265366.4 699
159.0804 17679.9 46
159.1165 76421.7 201
161.0959 4644.9 12
163.1115 72280.6 190
166.0775 5799 15
167.085 5066.1 13
169.1009 56397.3 148
171.0803 64912.4 171
171.1166 272614.8 718
173.0958 24695.2 65
173.1317 3851.4 10
179.0847 4057.8 10
180.0932 22372.6 58
181.1009 35958.9 94
182.1087 9367 24
183.1165 119651.6 315
184.1242 2685.3 7
185.0959 100310 264
185.1322 25150.5 66
186.1035 7011.3 18
187.1115 13589.8 35
193.1011 20047.3 52
194.1089 15916.3 41
195.1166 224682.3 591
196.1252 4389.7 11
197.0959 12428.1 32
197.1322 91628.3 241
198.1036 4928.8 12
199.1114 167765.8 442
200.1198 3252.6 8
207.1168 15060.4 39
208.1245 30811.4 81
209.1323 45660.6 120
211.1115 31974.9 84
211.1479 32358 85
212.1193 379170.2 999
213.1271 164936.4 434
213.1635 13859.5 36
222.1399 38541.9 101
226.1349 9848.8 25
227.1427 50643.1 133
227.1792 9412 24
237.1635 106364.6 280
240.1504 10851.8 28
255.174 152113.4 400
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