MassBank Record: MSBNK-RIKEN_IMS-LQA00332
ACCESSION: MSBNK-RIKEN_IMS-LQA00332
RECORD_TITLE: PI(17:0/18-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$NAME: PI(17:0/18-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C46H81O14P
CH$EXACT_MASS: 888.536397
CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCC(O)CC
CH$IUPAC: InChI=1S/C46H81O14P/c1-3-5-6-7-8-9-10-11-15-18-21-24-27-30-33-39(48)57-35-38(36-58-61(55,56)60-46-44(53)42(51)41(50)43(52)45(46)54)59-40(49)34-31-28-25-22-19-16-13-12-14-17-20-23-26-29-32-37(47)4-2/h13-14,16-17,22-23,25-26,37-38,41-47,50-54H,3-12,15,18-21,24,27-36H2,1-2H3,(H,55,56)/b16-13-,17-14-,25-22-,26-23-
CH$LINK: INCHIKEY
HMRNADXJZCWMEO-ZIPWBXNCSA-N
CH$LINK: PUBCHEM
CID:134735783
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 887.5291178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-000i-0000000090-ced3a696a977be9eb81b
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
152.9902 5 36
217.1925 5 36
222.9991 5 36
241.0033 5 36
241.0055 5 36
241.0098 10 72
241.012 8 58
241.0142 13 94
241.0164 5 36
241.0186 8 58
259.0224 5 36
261.1773 5 36
261.1842 5 36
269.2378 5 36
269.2401 5 36
269.2424 18 130
269.2447 15 109
269.247 15 109
269.2493 10 72
269.254 8 58
269.2563 8 58
269.2632 5 36
297.0409 5 36
301.204 5 36
301.2113 8 58
319.2041 8 58
319.2091 5 36
319.2117 8 58
319.2142 8 58
319.2167 15 109
319.2192 10 72
319.2217 13 94
319.2243 15 109
319.2268 20 145
319.2293 18 130
319.2318 18 130
319.2343 18 130
319.2369 18 130
319.2394 13 94
319.2444 5 36
319.2469 8 58
405.2302 5 36
419.2471 5 36
567.2659 5 36
567.2961 5 36
567.2995 5 36
567.3029 5 36
567.3062 8 58
567.3096 8 58
567.3163 8 58
581.3388 5 36
585.2918 10 72
585.2986 5 36
585.302 5 36
617.2719 5 36
723.4413 5 36
723.4603 5 36
723.4716 8 58
780.5409 5 36
887.4395 5 36
887.4479 5 36
887.4563 5 36
887.4605 5 36
887.4647 5 36
887.4689 20 145
887.4731 15 109
887.4774 15 109
887.4815 31 224
887.4857 31 224
887.4899 43 311
887.4941 48 347
887.4984 33 239
887.5026 59 427
887.5068 71 514
887.5109 64 463
887.5151 92 666
887.5193 84 608
887.5236 99 717
887.5278 74 536
887.532 122 883
887.5362 125 905
887.5404 138 999
887.5446 125 905
887.5488 135 977
887.553 122 883
887.5572 127 919
887.5614 115 832
887.5656 89 644
887.5698 102 738
887.574 97 702
887.5782 61 442
887.5824 69 500
887.5866 28 203
887.5908 20 145
887.595 28 203
887.5992 13 94
887.6035 8 58
887.6077 10 72
887.6118 15 109
887.616 18 130
887.6202 10 72
887.6287 5 36
887.7842 5 36
888.5285 10 72
888.5327 5 36
888.5369 5 36
888.5411 8 58
888.5453 5 36
888.5537 5 36
888.5579 10 72
//