MassBank Record: MSBNK-RIKEN_IMS-LQA00177
ACCESSION: MSBNK-RIKEN_IMS-LQA00177
RECORD_TITLE: PE(16:0/15-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$NAME: PE(16:0/15-HETE)
CH$COMPOUND_CLASS: Oxidized Phospholipid
CH$FORMULA: C41H74NO9P
CH$EXACT_MASS: 755.510117
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C=C/C(O)CCCCC
CH$IUPAC: InChI=1S/C41H74NO9P/c1-3-5-7-8-9-10-11-12-15-18-21-24-28-32-40(44)48-36-39(37-50-52(46,47)49-35-34-42)51-41(45)33-29-25-22-19-16-13-14-17-20-23-27-31-38(43)30-26-6-4-2/h13-14,19-20,22-23,27,31,38-39,43H,3-12,15-18,21,24-26,28-30,32-37,42H2,1-2H3,(H,46,47)/b14-13-,22-19-,23-20-,31-27+
CH$LINK: INCHIKEY
OQLLIWDFIRYPSY-KDOMNELOSA-N
CH$LINK: PUBCHEM
CID:134756071
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 754.5028435
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0udi-0044000900-51bcd10ddd3d634a9e99
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
140.0031 24 250
140.0164 12 125
175.1494 36 375
203.1776 12 125
203.1816 12 125
219.1368 12 125
219.1409 12 125
219.143 12 125
255.2167 12 125
255.2189 12 125
255.2212 12 125
255.2234 48 500
255.2257 36 375
255.2279 68 708
255.2301 65 676
255.2324 48 500
255.2346 24 250
255.2391 12 125
255.2413 36 375
255.2481 12 125
257.2215 12 125
257.2238 12 125
257.2282 12 125
257.2305 12 125
257.2417 12 125
277.2055 12 125
277.2218 12 125
279.2337 12 125
279.2384 12 125
281.2411 12 125
281.2459 12 125
301.1752 12 125
301.1995 24 250
301.2044 12 125
301.2068 12 125
301.2093 12 125
301.2117 24 250
301.2141 24 250
301.2166 24 250
301.219 12 125
301.2239 36 375
301.2263 12 125
301.2287 12 125
319.2055 12 125
319.2155 12 125
319.218 12 125
319.2205 36 375
319.223 60 624
319.2255 36 375
319.228 60 624
319.2306 36 375
319.2331 24 250
319.2356 12 125
319.2381 12 125
319.2406 12 125
319.2431 24 250
335.2232 12 125
335.2283 12 125
452.254 12 125
452.2689 12 125
452.2749 24 250
452.2808 12 125
516.2615 12 125
516.2902 12 125
754.4315 12 125
754.443 24 250
754.4584 12 125
754.4661 36 375
754.47 36 375
754.4738 24 250
754.4777 67 697
754.4815 48 500
754.4854 75 780
754.4892 48 500
754.493 80 832
754.4969 68 708
754.5008 91 947
754.5046 64 666
754.5085 60 624
754.5123 96 999
754.5162 60 624
754.52 36 375
754.5239 60 624
754.5278 65 676
754.5316 24 250
754.5355 24 250
754.5393 12 125
754.5432 24 250
754.5508 12 125
//