ACCESSION: MSBNK-UFZ-WANA029025AF82PH
RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4l-1900000000-f16915ae5a5cac380b6d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0541 C5H7+ 1 67.0542 -2.59
69.0333 C4H5O+ 1 69.0335 -2.94
69.0697 C5H9+ 1 69.0699 -2.51
71.049 C4H7O+ 1 71.0491 -2.12
77.0384 C6H5+ 1 77.0386 -1.9
79.0541 C6H7+ 1 79.0542 -1.22
81.0698 C6H9+ 1 81.0699 -1.07
83.049 C5H7O+ 1 83.0491 -1.84
83.0855 C6H11+ 1 83.0855 -0.38
91.0542 C7H7+ 1 91.0542 -0.82
92.062 C7H8+ 1 92.0621 -0.74
93.0698 C7H9+ 1 93.0699 -0.66
95.0491 C6H7O+ 1 95.0491 -0.65
95.0855 C7H11+ 1 95.0855 -0.42
97.0647 C6H9O+ 1 97.0648 -0.65
103.0542 C8H7+ 1 103.0542 -0.74
104.0621 C8H8+ 1 104.0621 0.8
105.0698 C8H9+ 1 105.0699 -0.88
107.0492 C7H7O+ 1 107.0491 0.35
107.0854 C8H11+ 1 107.0855 -0.8
108.0568 C7H8O+ 1 108.057 -1.91
109.0646 C7H9O+ 1 109.0648 -1.34
109.1011 C8H13+ 1 109.1012 -0.86
111.0804 C7H11O+ 1 111.0804 -0.55
115.0542 C9H7+ 1 115.0542 -0.14
116.0619 C9H8+ 1 116.0621 -1.25
117.0698 C9H9+ 1 117.0699 -0.65
119.049 C8H7O+ 1 119.0491 -1.03
119.0854 C9H11+ 1 119.0855 -0.84
121.0646 C8H9O+ 1 121.0648 -1.26
121.101 C9H13+ 1 121.1012 -1.71
123.0804 C8H11O+ 1 123.0804 -0.63
128.062 C10H8+ 1 128.0621 -0.68
129.0698 C10H9+ 1 129.0699 -0.79
130.0776 C10H10+ 1 130.0777 -0.67
131.0854 C10H11+ 1 131.0855 -0.66
133.1012 C10H13+ 1 133.1012 0.39
135.0802 C9H11O+ 1 135.0804 -1.8
135.1165 C10H15+ 1 135.1168 -2.32
137.0962 C9H13O+ 1 137.0961 1.11
141.0698 C11H9+ 1 141.0699 -0.75
142.0776 C11H10+ 1 142.0777 -0.65
143.0854 C11H11+ 1 143.0855 -0.75
144.0933 C11H12+ 1 144.0934 -0.65
145.0648 C10H9O+ 1 145.0648 -0.27
145.101 C11H13+ 1 145.1012 -1.17
147.0804 C10H11O+ 1 147.0804 0.04
152.062 C12H8+ 1 152.0621 -0.05
153.0699 C12H9+ 1 153.0699 0.24
154.0776 C12H10+ 1 154.0777 -0.66
155.0854 C12H11+ 1 155.0855 -0.77
156.0932 C12H12+ 1 156.0934 -0.87
157.1011 C12H13+ 1 157.1012 -0.77
158.0725 C11H10O+ 1 158.0726 -1.01
159.0801 C11H11O+ 1 159.0804 -1.96
159.1167 C12H15+ 1 159.1168 -0.77
165.0698 C13H9+ 1 165.0699 -0.46
166.0775 C13H10+ 1 166.0777 -1.09
167.0854 C13H11+ 1 167.0855 -0.71
168.0933 C13H12+ 1 168.0934 -0.43
169.1011 C13H13+ 1 169.1012 -0.61
170.1086 C13H14+ 1 170.109 -2.57
171.0803 C12H11O+ 1 171.0804 -1.07
171.1166 C13H15+ 1 171.1168 -1.12
172.0878 C12H12O+ 1 172.0883 -2.75
178.0774 C14H10+ 1 178.0777 -1.51
179.0854 C14H11+ 1 179.0855 -0.56
180.0933 C14H12+ 1 180.0934 -0.3
181.0645 C13H9O+ 1 181.0648 -1.51
181.1011 C14H13+ 1 181.1012 -0.21
182.0725 C13H10O+ 1 182.0726 -0.75
182.1088 C14H14+ 1 182.109 -0.88
183.08 C13H11O+ 1 183.0804 -2.32
183.1168 C14H15+ 1 183.1168 -0.2
184.0882 C13H12O+ 1 184.0883 -0.15
185.096 C13H13O+ 1 185.0961 -0.63
192.0934 C15H12+ 1 192.0934 0.16
193.101 C15H13+ 1 193.1012 -0.86
194.1088 C15H14+ 1 194.109 -0.93
195.1166 C15H15+ 1 195.1168 -1.23
196.0883 C14H12O+ 1 196.0883 0.07
197.096 C14H13O+ 1 197.0961 -0.39
198.1043 C14H14O+ 1 198.1039 1.7
199.1119 C14H15O+ 1 199.1117 0.93
207.1167 C16H15+ 1 207.1168 -0.41
209.1329 C16H17+ 1 209.1325 2.16
211.1115 C15H15O+ 1 211.1117 -0.92
212.1195 C15H16O+ 1 212.1196 -0.54
222.1395 C17H18+ 1 222.1403 -3.65
225.1269 C16H17O+ 1 225.1274 -2.26
PK$NUM_PEAK: 90
PK$PEAK: m/z int. rel.int.
67.0541 12794.8 61
69.0333 7743.6 37
69.0697 17630.5 84
71.049 1461 7
77.0384 10160.8 48
79.0541 29778.8 143
81.0698 9392.4 45
83.049 2269.5 10
83.0855 2329.3 11
91.0542 69343.6 334
92.062 2596 12
93.0698 36725 176
95.0491 2709.7 13
95.0855 9425.9 45
97.0647 51563.8 248
103.0542 11088.6 53
104.0621 2162.7 10
105.0698 207345.2 999
107.0492 3324.1 16
107.0854 15407.5 74
108.0568 2037.5 9
109.0646 4181.6 20
109.1011 3916.7 18
111.0804 22957.4 110
115.0542 11789.9 56
116.0619 7960.6 38
117.0698 29061.9 140
119.049 19756.9 95
119.0854 67529.3 325
121.0646 6470 31
121.101 3604.2 17
123.0804 4683.5 22
128.062 33918.3 163
129.0698 31292.6 150
130.0776 22797.7 109
131.0854 22176 106
133.1012 2756.3 13
135.0802 4479.2 21
135.1165 1374.3 6
137.0962 1886.9 9
141.0698 30268.8 145
142.0776 65751.1 316
143.0854 44944 216
144.0933 4102.7 19
145.0648 2450.2 11
145.101 26018.3 125
147.0804 1305.2 6
152.062 4130.6 19
153.0699 13903.5 66
154.0776 12718.2 61
155.0854 35107.2 169
156.0932 54693.1 263
157.1011 27003.1 130
158.0725 2098.4 10
159.0801 2391.4 11
159.1167 2362.5 11
165.0698 52749.1 254
166.0775 19240.1 92
167.0854 20056 96
168.0933 10762.6 51
169.1011 32700.1 157
170.1086 3903.3 18
171.0803 9892.1 47
171.1166 14520.1 69
172.0878 1217.5 5
178.0774 12044.4 58
179.0854 46053 221
180.0933 33838.5 163
181.0645 4224.5 20
181.1011 12457.7 60
182.0725 13747.2 66
182.1088 5135.3 24
183.08 5244.4 25
183.1168 9407.2 45
184.0882 2517.9 12
185.096 9320.1 44
192.0934 13058 62
193.101 24767 119
194.1088 10022.2 48
195.1166 14087.6 67
196.0883 13585.3 65
197.096 41080.8 197
198.1043 2301.2 11
199.1119 2115.4 10
207.1167 16857.4 81
209.1329 1677.8 8
211.1115 20500.3 98
212.1195 14879.8 71
222.1395 1674.1 8
225.1269 2752.1 13
//
