MassBank Record: MSBNK-EPA-ENTACT_AGILENT001084
ACCESSION: MSBNK-EPA-ENTACT_AGILENT001084
RECORD_TITLE: Methyl citronellate; ESI-QTOF; MS2; CE: 20; [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 20
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: splash10-05r0-9600000000-dd2cd684103d8a9e1495
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
39.024024 10.659552 106
43.018938 12.604721 125
54.047499 1.309873 13
56.998203 11.253695 112
57.034588 58.655558 585
58.006028 1.043487 10
59.013853 3.388147 33
62.016199 1.043892 10
65.003288 62.568047 625
65.039674 16.020926 160
65.060803 2.36224 23
66.011113 16.007834 159
68.998203 50.561105 505
69.034588 3.827204 38
70.042413 2.163461 21
71.013853 27.278651 272
71.050238 1.660275 16
75.024024 19.582479 195
75.045153 6.535442 65
79.990378 1.138184 11
80.084278 1.46175 14
83.013853 8.053216 80
85.008374 5.836298 58
85.029503 22.320153 222
90.011113 1.774744 17
96.000549 6.888212 68
97.029503 8.868534 88
109.065888 3.854347 38
111.024024 1.075092 10
116.998203 1.937936 19
118.006028 4.586797 45
119.013853 4.166789 41
121.029503 18.807267 187
123.081539 8.327818 83
125.003288 4.470266 44
127.055324 1.879674 18
127.112839 99.999995 999
128.120664 30.745459 307
133.029503 7.651271 76
144.021678 1.305422 13
152.998203 5.875112 58
153.034588 12.394828 123
155.013853 19.550631 195
155.107753 6.040968 60
163.990378 5.505226 54
165.092103 8.039331 80
169.029503 7.743018 77
169.123403 9.323728 93
//