MassBank Record: MSBNK-EPA-ENTACT_AGILENT000596
ACCESSION: MSBNK-EPA-ENTACT_AGILENT000596
RECORD_TITLE: Methyl 12-hydroxyoctadecanoate; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY
CH$NAME: Methyl 12-hydroxyoctadecanoate
CH$NAME: DTXSID8027086
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H38O3
CH$EXACT_MASS: 314.2820950791
CH$SMILES: CCCCCCC(O)CCCCCCCCCCC(=O)OC
CH$IUPAC: InChI=1S/C19H38O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h18,20H,3-17H2,1-2H3
CH$LINK: CAS
141-23-1
CH$LINK: INCHIKEY
RVWOWEQKPMPWMQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:8840
AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
MS$FOCUSED_ION: PRECURSOR_M/Z 315.2893715308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0
PK$SPLASH: splash10-00kb-2490000000-d7aa3d7e9f51b5111fc7
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
55.054227 2.797853 27
57.069877 9.949842 99
67.054227 1.90844 19
69.069877 8.304019 82
71.085527 4.354574 43
81.069877 6.807698 68
83.085527 7.354319 73
85.101177 6.028977 60
87.080441 1.194559 11
95.085527 11.432513 114
97.064791 3.742056 37
97.101177 17.058566 170
99.116827 1.263845 12
107.085527 4.468049 44
109.101177 5.421101 54
111.080441 5.654632 56
111.116827 9.765674 97
113.096091 1.072932 10
115.075356 1.427876 14
121.101177 7.84582 78
123.116827 3.996288 39
125.096091 3.222379 32
125.132477 3.497818 34
127.111742 1.213462 12
129.091006 4.168635 41
135.116827 9.343084 93
137.132477 5.534148 55
139.111742 3.766026 37
143.106656 3.515596 35
143.143042 1.41333 14
149.132477 9.05679 90
151.148127 5.596553 55
153.127392 4.644411 46
155.143042 1.752457 17
157.122306 4.459817 44
163.148127 8.640843 86
165.163777 3.622114 36
167.143042 4.353213 43
171.137956 2.131155 21
177.163777 5.279171 52
181.158692 4.913868 49
185.153606 2.100563 20
191.179427 2.991863 29
195.174342 2.078703 20
199.169256 3.919329 39
205.195077 1.369094 13
209.189992 2.44582 24
213.184906 4.216715 42
223.205642 1.031994 10
227.200557 4.425934 44
241.216207 1.817972 18
247.242027 68.959704 688
255.231857 1.29773 12
265.252592 99.999999 999
297.278807 97.997805 978
//