MassBank Record: MSBNK-EPA-ENTACT_AGILENT001085
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001085
RECORD_TITLE: Methyl citronellate; ESI-QTOF; MS2; CE: 10; [M-H]-
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Methyl citronellate
CH$NAME: DTXSID0047408
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C11H20O2
CH$EXACT_MASS: 184.1463298826
CH$SMILES: CC(C)=CCCC(C)CC(=O)OC
CH$IUPAC: InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3
CH$LINK: CAS
2270-60-2
CH$LINK: INCHIKEY
ZFLPOPCZMXGUOJ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:61290
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: PRECURSOR_M/Z 183.1390534309
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-00p0-8900000000-84a80b9fd49cc84b0cc2
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
37.102274 4.422126 44
43.018938 10.239686 102
55.018938 15.324022 153
56.026763 7.348169 73
57.034588 32.948453 329
59.013853 5.458051 54
60.021678 1.464228 14
61.008374 1.434078 14
62.016199 1.789493 17
66.011113 2.182021 21
68.998203 50.691578 506
69.034588 8.28264 82
73.008374 2.086985 20
75.024024 5.44953 54
79.990378 2.003273 20
83.013853 9.923384 99
83.050238 9.672378 96
85.008374 55.877747 558
85.029503 20.829552 208
90.011113 10.092685 100
92.026763 6.669539 66
94.006028 3.794861 37
95.050238 9.973003 99
97.029503 3.930271 39
99.081539 4.348852 43
101.039674 1.160717 11
111.045153 13.1387 131
111.081539 3.916844 39
113.003288 1.531264 15
113.060803 7.15741 71
118.006028 3.147425 31
119.013853 2.662978 26
120.021678 4.753718 47
122.037328 5.226769 52
123.024024 16.775265 167
123.045153 2.442753 24
125.003288 9.342197 93
127.112839 100.000005 999
127.149224 1.707549 17
128.026763 22.811664 227
128.063149 2.690865 26
132.021678 11.110382 110
134.073714 2.578134 25
135.024024 10.648519 106
137.097189 2.768916 27
138.011113 2.039578 20
142.042413 7.459102 74
147.081539 1.500971 14
152.998203 9.052865 90
156.021678 1.026847 10
159.081539 2.171077 21
165.092103 3.034562 30
169.123403 30.435231 304
181.123403 14.913213 148
183.139053 9.190953 91
//