MassBank Record: CA000169

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Ricinoleic acid; FAB-EBEB; MS2; m/z: 297.24; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: CA000169
RECORD_TITLE: Ricinoleic acid; FAB-EBEB; MS2; m/z: 297.24; [M-H]-
DATE: 2016.01.19 (Created 2007.03.15, modified 2011.05.10)
AUTHORS: Akimoto N, Graduate School of Pharmaceutical Sciences, Kyoto University and Maoka T, Research Institute for Production Development
LICENSE: CC BY-SA
COMMENT: Profile spectrum of this record is given as a JPEG file.
COMMENT: [Profile] CA000169.jpg

CH$NAME: Ricinoleic acid
CH$COMPOUND_CLASS: Natural Product; Lipid
CH$FORMULA: C18H34O3
CH$EXACT_MASS: 298.25078999999999496139935217797756195068359375
CH$SMILES: CCCCCCC(O)CC=CCCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9-
CH$LINK: CHEMSPIDER 4446069
CH$LINK: INCHIKEY WBHHMMIMDMUBKC-XFXZXTDPSA-N
CH$LINK: LIPIDMAPS LMFA01050108
CH$LINK: PUBCHEM 5282942

AC$INSTRUMENT: JMS-HX/HX 110A, JEOL
AC$INSTRUMENT_TYPE: FAB-EBEB
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: ATOM_GUN_CURRENT 5 mA
AC$MASS_SPECTROMETRY: BOMBARDMENT 6 kV xenon
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 3 kV
AC$MASS_SPECTROMETRY: COLLISION_GAS Ar
AC$MASS_SPECTROMETRY: GAS_PRESSURE adjust to attenuate the intensity of the precursor ion by 30 %
AC$MASS_SPECTROMETRY: IONIZATION FAB
AC$MASS_SPECTROMETRY: MATRIX 1-2 uL m-NBA
AC$MASS_SPECTROMETRY: PROBE_TIP stainless-steel

MS$FOCUSED_ION: BASE_PEAK 297.3250
MS$FOCUSED_ION: PRECURSOR_M/Z 297.24
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-0190000000-4023533baf754d004cfc
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
  15.8935 0.01 0
  16.8893 0.02 0
  24.8729 0.01 0
  26.8864 0.03 0
  37.8978 0.01 0
  38.9417 0.01 0
  39.9452 0.01 0
  40.9357 0.03 0
  42.9167 0.01 0
  43.8957 0.13 1
  44.8969 0.04 0
  50.9480 0.01 0
  53.9122 0.01 0
  54.9362 0.03 0
  57.9029 1.12 11
  58.9033 0.05 0
  66.6991 0.01 0
  68.9542 0.01 0
  70.8976 1.52 15
  71.9137 0.16 2
  72.9131 0.01 0
  80.7935 0.01 0
  81.0380 0.01 0
  82.9406 0.01 0
  83.9202 0.01 0
  84.9574 0.02 0
  85.9431 0.21 2
  86.9935 0.01 0
  94.9540 0.01 0
  96.9106 0.01 0
  97.0828 0.01 0
  98.9688 0.33 3
  99.9766 0.13 1
  109.0169 0.02 0
  111.0488 0.02 0
  113.0543 0.78 8
  114.0277 0.06 1
  114.9567 0.02 0
  115.1026 0.01 0
  125.0504 0.01 0
  125.6690 0.01 0
  127.0620 3.56 36
  128.0711 0.08 1
  129.0128 0.01 0
  130.9857 0.01 0
  135.1750 0.01 0
  137.1312 0.01 0
  139.0068 0.02 0
  139.2240 0.01 0
  141.0565 0.25 2
  142.1100 0.01 0
  142.9392 0.01 0
  153.1007 0.04 0
  155.0756 0.09 1
  160.7080 0.01 0
  160.8910 0.01 0
  161.3007 0.01 0
  163.0772 0.02 0
  165.0962 0.09 1
  167.0758 0.19 2
  168.0257 0.01 0
  169.1068 0.10 1
  170.9500 0.01 0
  176.4832 0.01 0
  179.1637 0.01 0
  180.1020 0.01 0
  180.6230 0.01 0
  181.1319 3.73 37
  182.1351 1.43 14
  182.4590 0.02 0
  183.1542 7.69 77
  184.2054 0.01 0
  185.1223 0.02 0
  191.1351 0.01 0
  193.1688 0.01 0
  195.1249 0.38 4
  196.1251 0.01 0
  197.1328 0.04 0
  198.1597 0.01 0
  203.7112 0.01 0
  207.1145 0.01 0
  208.1376 0.01 0
  209.1395 0.27 3
  210.0204 0.01 0
  210.3798 0.01 0
  210.5817 0.02 0
  211.1266 2.66 27
  211.6138 0.02 0
  212.1151 0.03 0
  212.3855 0.01 0
  213.1334 0.02 0
  221.2159 0.03 0
  223.2431 0.28 3
  223.5968 0.01 0
  225.2484 0.17 2
  226.1806 0.01 0
  227.2217 0.03 0
  235.1264 0.01 0
  235.3507 0.01 0
  236.2058 0.01 0
  237.2509 0.58 6
  238.1232 0.02 0
  239.2110 0.35 3
  240.1652 0.01 0
  241.1734 0.03 0
  245.1842 0.01 0
  248.5681 0.01 0
  249.1572 0.02 0
  250.1203 0.01 0
  251.1875 0.41 4
  251.5499 0.01 0
  252.2805 0.01 0
  252.7469 0.01 0
  253.1721 0.59 6
  254.1597 0.04 0
  255.1738 0.05 0
  258.4749 0.01 0
  261.2852 0.03 0
  263.2744 0.03 0
  265.2370 0.11 1
  265.5646 0.01 0
  267.2140 0.78 8
  267.6604 0.01 0
  267.8238 0.01 0
  268.2001 0.01 0
  268.6046 0.01 0
  269.1897 0.03 0
  271.2039 0.01 0
  273.3060 0.09 1
  277.2490 0.26 3
  278.2963 0.17 2
  279.3611 8.15 81
  280.2727 0.02 0
  281.2466 0.48 5
  281.8455 0.01 0
  282.2820 0.01 0
  282.6083 0.01 0
  282.8965 0.01 0
  283.3082 0.03 0
  288.7477 0.03 0
  289.0687 0.01 0
  289.7066 0.04 0
  293.2958 0.27 3
  295.3172 2.62 26
  297.3250 99.97 999
  298.1956 1.37 14
  298.7408 0.56 6
  299.1984 0.20 2
  299.6346 0.08 1
  299.9724 0.06 1
  300.1856 0.04 0
  300.4500 0.02 0
  300.7838 0.01 0
  301.1018 0.01 0
  302.2536 0.01 0
  302.9461 0.01 0
//