MassBank Record: MSBNK-RIKEN_IMS-LQA00169
ACCESSION: MSBNK-RIKEN_IMS-LQA00169
RECORD_TITLE: PC(20:2/12-HETE); LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2017.09.05)
AUTHORS: Ryohei Aoyagi, Kazutaka Ikeda, Yosuke Isobe, Makoto Arita; RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COMMENT: RIKEN oxidized phospholipids
CH$NAME: PC(20:2/12-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C48H84NO9P
CH$EXACT_MASS: 849.588367
CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C=C/C(O)C\C=C/CCCCC
CH$IUPAC: InChI=1S/C48H84NO9P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-27-31-35-39-47(51)55-43-46(44-57-59(53,54)56-42-41-49(3,4)5)58-48(52)40-36-32-28-25-24-26-30-34-38-45(50)37-33-29-13-11-9-7-2/h14-15,17-18,25-26,28-30,33-34,38,45-46,50H,6-13,16,19-24,27,31-32,35-37,39-44H2,1-5H3/b15-14-,18-17-,28-25-,30-26-,33-29-,38-34+
CH$LINK: INCHIKEY
IEYLQSZTJRFFRA-GYKGAICBSA-N
CH$LINK: PUBCHEM
CID:134737748
AC$INSTRUMENT: Acquity UPLC Peptide BEH C18 column (50 x 2.1 mm; 1.7 um), Sciex TripleTOF5600
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30-50
MS$FOCUSED_ION: PRECURSOR_M/Z 908.6022228
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
PK$SPLASH: splash10-001i-0003000091-2c573759d1e53c9a536e
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
126.9945 12 72
126.9977 12 72
126.9993 12 72
127.0008 12 72
179.1031 48 287
179.105 24 144
179.1069 12 72
179.1087 12 72
179.1125 12 72
179.1144 12 72
224.0624 12 72
224.0645 12 72
224.0708 12 72
257.2266 12 72
257.2289 12 72
301.2003 12 72
301.2173 12 72
301.2222 12 72
301.2246 12 72
301.2271 12 72
301.2319 12 72
307.2352 12 72
307.2499 12 72
307.2524 24 144
307.2549 12 72
307.2573 36 215
307.2598 24 144
307.2622 48 287
307.2647 36 215
307.2671 24 144
307.2769 12 72
307.2868 12 72
319.2113 12 72
319.2138 12 72
319.2188 36 215
319.2213 92 550
319.2238 36 215
319.2263 48 287
319.2289 71 425
319.2314 36 215
319.2339 24 144
319.2364 36 215
319.2389 12 72
319.2414 12 72
319.2489 12 72
319.2514 12 72
464.7392 12 72
464.7634 12 72
522.4413 12 72
522.4478 12 72
532.3359 12 72
532.3391 12 72
532.3618 12 72
544.2913 12 72
544.3011 12 72
554.2443 12 72
554.2806 12 72
749.3305 12 72
749.3574 12 72
761.4111 12 72
761.4769 12 72
763.4752 12 72
763.4791 24 144
763.5024 12 72
763.514 12 72
766.5204 12 72
766.5399 12 72
779.4781 12 72
779.4938 12 72
779.4977 12 72
816.5484 24 144
816.5564 12 72
830.5469 12 72
830.551 12 72
834.4885 12 72
834.5209 24 144
834.525 12 72
834.529 12 72
834.5331 65 389
834.5371 12 72
834.5411 100 598
834.5452 97 580
834.5493 146 873
834.5533 115 688
834.5574 167 999
834.5614 121 724
834.5655 159 951
834.5695 143 855
834.5735 103 616
834.5776 77 461
834.5817 88 526
834.5858 77 461
834.5898 12 72
834.5938 67 401
834.5979 79 473
834.6019 36 215
834.61 36 215
834.6141 12 72
834.6182 12 72
834.6222 12 72
834.6262 12 72
834.6749 12 72
834.7478 12 72
848.5249 12 72
848.5903 12 72
848.6189 12 72
849.4935 12 72
849.5016 12 72
849.5139 12 72
849.518 12 72
849.5221 12 72
849.5425 12 72
908.528 12 72
908.5407 12 72
908.5703 12 72
908.5745 12 72
908.583 12 72
908.5957 36 215
908.5999 68 407
908.6041 24 144
908.6084 36 215
908.6126 12 72
908.6168 12 72
908.621 12 72
908.6253 36 215
908.6295 36 215
908.6337 24 144
908.6506 12 72
//