ACCESSION: MSBNK-UFZ-WANA0290237762PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-0a4l-1900000000-66eba8f3f8c440179477
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.054 C5H7+ 1 67.0542 -3.72
69.0332 C4H5O+ 1 69.0335 -4.05
69.0696 C5H9+ 1 69.0699 -3.51
71.049 C4H7O+ 1 71.0491 -2.23
77.0385 C6H5+ 1 77.0386 -1.2
79.054 C6H7+ 1 79.0542 -2.48
81.0697 C6H9+ 1 81.0699 -2.29
83.049 C5H7O+ 1 83.0491 -1.38
83.0854 C6H11+ 1 83.0855 -2.03
91.0541 C7H7+ 1 91.0542 -1.66
92.062 C7H8+ 1 92.0621 -0.24
93.0698 C7H9+ 1 93.0699 -1.15
95.049 C6H7O+ 1 95.0491 -1.05
95.0854 C7H11+ 1 95.0855 -1.62
97.0647 C6H9O+ 1 97.0648 -1.36
103.0541 C8H7+ 1 103.0542 -1.63
104.0616 C8H8+ 1 104.0621 -4.18
105.0697 C8H9+ 1 105.0699 -1.6
107.0489 C7H7O+ 1 107.0491 -2.07
107.0853 C8H11+ 1 107.0855 -1.94
108.0565 C7H8O+ 1 108.057 -4.24
109.0646 C7H9O+ 1 109.0648 -1.76
109.101 C8H13+ 1 109.1012 -1.63
111.0803 C7H11O+ 1 111.0804 -1.52
115.0541 C9H7+ 1 115.0542 -1.07
116.0618 C9H8+ 1 116.0621 -2.56
117.0697 C9H9+ 1 117.0699 -1.18
119.049 C8H7O+ 1 119.0491 -1.22
119.0854 C9H11+ 1 119.0855 -1.48
121.0646 C8H9O+ 1 121.0648 -1.83
121.101 C9H13+ 1 121.1012 -1.46
123.0803 C8H11O+ 1 123.0804 -1.12
128.0619 C10H8+ 1 128.0621 -1.16
129.0697 C10H9+ 1 129.0699 -1.74
130.0775 C10H10+ 1 130.0777 -1.37
131.0853 C10H11+ 1 131.0855 -1.83
133.1012 C10H13+ 1 133.1012 0.39
135.0803 C9H11O+ 1 135.0804 -0.79
135.1167 C10H15+ 1 135.1168 -0.74
137.096 C9H13O+ 1 137.0961 -0.33
141.0697 C11H9+ 1 141.0699 -1.29
142.0775 C11H10+ 1 142.0777 -1.29
143.0853 C11H11+ 1 143.0855 -1.71
144.093 C11H12+ 1 144.0934 -2.13
145.0651 C10H9O+ 1 145.0648 1.94
145.1009 C11H13+ 1 145.1012 -1.59
147.0801 C10H11O+ 1 147.0804 -2.34
152.0617 C12H8+ 1 152.0621 -2.26
153.0696 C12H9+ 1 153.0699 -2.05
154.0776 C12H10+ 1 154.0777 -0.66
155.0853 C12H11+ 1 155.0855 -1.65
156.0931 C12H12+ 1 156.0934 -1.45
157.1009 C12H13+ 1 157.1012 -1.45
158.0723 C11H10O+ 1 158.0726 -2.16
159.0803 C11H11O+ 1 159.0804 -0.81
159.1163 C12H15+ 1 159.1168 -3.07
163.1115 C11H15O+ 1 163.1117 -1.25
165.0697 C13H9+ 1 165.0699 -1.29
166.0775 C13H10+ 1 166.0777 -1.27
167.0853 C13H11+ 1 167.0855 -1.63
168.0931 C13H12+ 1 168.0934 -1.34
169.101 C13H13+ 1 169.1012 -1.15
170.109 C13H14+ 1 170.109 -0.24
171.0802 C12H11O+ 1 171.0804 -1.43
171.1166 C13H15+ 1 171.1168 -1.21
172.088 C12H12O+ 1 172.0883 -1.33
173.0956 C12H13O+ 1 173.0961 -3.08
178.0776 C14H10+ 1 178.0777 -0.31
179.0854 C14H11+ 1 179.0855 -0.9
180.0931 C14H12+ 1 180.0934 -1.15
181.0644 C13H9O+ 1 181.0648 -1.94
181.1009 C14H13+ 1 181.1012 -1.48
182.0724 C13H10O+ 1 182.0726 -1.25
182.1087 C14H14+ 1 182.109 -1.63
183.08 C13H11O+ 1 183.0804 -2.15
183.1166 C14H15+ 1 183.1168 -1.37
184.0879 C13H12O+ 1 184.0883 -1.72
184.1242 C14H16+ 1 184.1247 -2.43
185.096 C13H13O+ 1 185.0961 -0.55
185.1324 C14H17+ 1 185.1325 -0.43
186.1033 C13H14O+ 1 186.1039 -3.17
192.0932 C15H12+ 1 192.0934 -0.87
193.101 C15H13+ 1 193.1012 -0.94
194.1088 C15H14+ 1 194.109 -1.01
195.1165 C15H15+ 1 195.1168 -1.7
196.0881 C14H12O+ 1 196.0883 -1.1
197.0958 C14H13O+ 1 197.0961 -1.24
197.1323 C15H17+ 1 197.1325 -0.82
198.104 C14H14O+ 1 198.1039 0.62
199.1113 C14H15O+ 1 199.1117 -2.29
207.1166 C16H15+ 1 207.1168 -1.22
208.1247 C16H16+ 1 208.1247 0.26
209.1319 C16H17+ 1 209.1325 -2.66
211.1115 C15H15O+ 1 211.1117 -1.28
212.1192 C15H16O+ 1 212.1196 -1.55
213.1276 C15H17O+ 1 213.1274 0.76
222.141 C17H18+ 1 222.1403 3.08
225.1266 C16H17O+ 1 225.1274 -3.41
226.1352 C16H18O+ 1 226.1352 0.12
227.1436 C16H19O+ 1 227.143 2.61
240.1502 C17H20O+ 1 240.1509 -2.61
PK$NUM_PEAK: 101
PK$PEAK: m/z int. rel.int.
67.054 20880.4 60
69.0332 14494.5 42
69.0696 30633.4 89
71.049 4509.5 13
77.0385 8993.8 26
79.054 34455.1 100
81.0697 17964.5 52
83.049 4390.3 12
83.0854 5670.6 16
91.0541 75412.2 219
92.062 5283.6 15
93.0698 65921.9 191
95.049 5219.2 15
95.0854 18921 55
97.0647 125394.1 364
103.0541 7758.5 22
104.0616 1800.7 5
105.0697 343603.9 999
107.0489 3718.2 10
107.0853 28311.1 82
108.0565 2848.6 8
109.0646 9101.1 26
109.101 10687.6 31
111.0803 65303.9 189
115.0541 9501.9 27
116.0618 7201.2 20
117.0697 38156.2 110
119.049 44961.6 130
119.0854 140341.1 408
121.0646 13608 39
121.101 9675.2 28
123.0803 12100.1 35
128.0619 29413.2 85
129.0697 40731.1 118
130.0775 33612.4 97
131.0853 48606.2 141
133.1012 4995.1 14
135.0803 9026.2 26
135.1167 3997.7 11
137.096 5392.1 15
141.0697 23518.4 68
142.0775 89140 259
143.0853 92011.1 267
144.093 9852.5 28
145.0651 4238.6 12
145.1009 69700.9 202
147.0801 3942 11
152.0617 3653.5 10
153.0696 13337.7 38
154.0776 13258.6 38
155.0853 56991.9 165
156.0931 92803.3 269
157.1009 74453.8 216
158.0723 3639 10
159.0803 3550.2 10
159.1163 12314.5 35
163.1115 3456.5 10
165.0697 58277.2 169
166.0775 33194.9 96
167.0853 26201.2 76
168.0931 16931.6 49
169.101 58953 171
170.109 7987.8 23
171.0802 25876.2 75
171.1166 58391.7 169
172.088 2295.5 6
173.0956 2633.7 7
178.0776 6294.9 18
179.0854 52387.6 152
180.0931 62877.4 182
181.0644 3321.1 9
181.1009 20675.7 60
182.0724 9530.8 27
182.1087 16073.3 46
183.08 6682.2 19
183.1166 29183.4 84
184.0879 7836.8 22
184.1242 2661 7
185.096 29215.2 84
185.1324 2897.6 8
186.1033 3504.5 10
192.0932 10417.9 30
193.101 42262.4 122
194.1088 26585.5 77
195.1165 43957.7 127
196.0881 14302.2 41
197.0958 79277.9 230
197.1323 6690.7 19
198.104 5880.8 17
199.1113 11821.3 34
207.1166 36433 105
208.1247 6537 19
209.1319 4910.9 14
211.1115 39728.5 115
212.1192 71312.7 207
213.1276 4716.1 13
222.141 4691.4 13
225.1266 4404.1 12
226.1352 2657.4 7
227.1436 2495.2 7
240.1502 3552.4 10
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