ACCESSION: MSBNK-BGC_Munich-RP004101
RECORD_TITLE: Arachidonoyl Ethanolamide; LC-ESI-QTOF; MS2; CE: 10; R=; [M+H]+
DATE: 2017.10.20
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 41

CH$NAME: Arachidonoyl Ethanolamide
CH$NAME: Anandamide
CH$NAME: (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)icosa-5,8,11,14-tetraenamide
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₂H₃₇NO₂
CH$EXACT_MASS: 347.28243
CH$SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCO
CH$IUPAC: InChI=1S/C22H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)23-20-21-24/h6-7,9-10,12-13,15-16,24H,2-5,8,11,14,17-21H2,1H3,(H,23,25)/b7-6-,10-9-,13-12-,16-15-
CH$LINK: CAS 94421-68-8
CH$LINK: CHEBI 2700
CH$LINK: KEGG C11695
CH$LINK: LIPIDMAPS LMFA08040001
CH$LINK: PUBCHEM CID:5281969
CH$LINK: INCHIKEY LGEQQWMQCRIYKG-DOFZRALJSA-N
CH$LINK: CHEMSPIDER 4445241

AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.390 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.0755
MS$FOCUSED_ION: PRECURSOR_M/Z 348.2897
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0

PK$SPLASH: splash10-0002-1029000000-7d81644e733490c2cf24
PK$NUM_PEAK: 141
PK$PEAK: m/z int. rel.int.
  61.0155 58 1
  62.0598 5562 175
  95.0847 78 2
  97.1008 46 1
  100.1124 88 2
  105.0704 44 1
  109.1012 48 1
  113.0482 36 1
  141.0887 68 2
  142.0606 44 1
  142.1537 38 1
  144.1006 152 4
  149.095 44 1
  158.104 52 1
  163.0498 38 1
  163.11 146 4
  163.1481 154 4
  165.1158 56 1
  168.233 54 1
  170.1185 98 3
  170.1493 54 1
  171.116 92 2
  171.2573 50 1
  171.2916 36 1
  172.1329 58 1
  173.0574 38 1
  173.1325 102 3
  177.126 86 2
  177.161 168 5
  177.2588 38 1
  178.1535 50 1
  179.0927 44 1
  180.1486 40 1
  182.1608 44 1
  184.0321 68 2
  184.0502 70 2
  184.1344 82 2
  185.1315 44 1
  187.0055 44 1
  187.0981 56 1
  187.1448 44 1
  189.1271 48 1
  189.1646 228 7
  190.1677 68 2
  191.1811 112 3
  194.0092 40 1
  194.0822 62 1
  196.1097 54 1
  196.1328 164 5
  197.1332 50 1
  197.1654 46 1
  198.1494 102 3
  199.1479 82 2
  201.1636 82 2
  202.0732 46 1
  203.1432 94 2
  203.1789 942 29
  204.1507 62 1
  204.1634 36 1
  205.1968 110 3
  206.0115 56 1
  208.1826 46 1
  209.1643 80 2
  210.1405 50 1
  210.1725 40 1
  212.1641 358 11
  213.0184 54 1
  213.1836 38 1
  217.1606 48 1
  222.1478 46 1
  224.1633 134 4
  224.2729 46 1
  225.1637 46 1
  228.1939 46 1
  234.1973 60 1
  234.2232 56 1
  236.1642 150 4
  237.1711 50 1
  238.2057 88 2
  238.2672 62 1
  240.0824 52 1
  240.1955 62 1
  241.0617 46 1
  243.2088 58 1
  245.2255 678 21
  246.2299 42 1
  247.0182 48 1
  247.0514 50 1
  248.1528 38 1
  249.2773 58 1
  250.1822 132 4
  251.0857 42 1
  251.1673 38 1
  251.2181 60 1
  252.1392 66 2
  252.205 38 1
  253.0725 94 2
  254.2112 106 3
  255.2509 50 1
  259.0616 42 1
  259.2406 324 10
  262.1686 40 1
  265.2523 76 2
  269.2254 1116 35
  272.2804 46 1
  273.1284 62 1
  274.1084 40 1
  275.142 50 1
  277.1424 40 1
  278.0722 42 1
  279.2078 74 2
  279.2184 60 1
  282.243 46 1
  283.1292 38 1
  287.2374 3392 107
  288.2415 440 13
  288.2821 96 3
  289.0603 106 3
  289.2404 94 2
  294.0332 44 1
  295.205 58 1
  304.1356 70 2
  304.2969 54 1
  305.2565 52 1
  306.2518 60 1
  308.1094 66 2
  314.2678 50 1
  319.1657 52 1
  320.2976 46 1
  324.2518 52 1
  330.2779 280 8
  330.3017 66 2
  331.2719 144 4
  334.154 78 2
  335.0582 44 1
  346.1296 36 1
  347.1778 58 1
  348.2901 31630 999
  350.2546 52 1
  350.2954 334 10
  351.1721 66 2
//