MassBank Record: MSBNK-RIKEN_IMS-LQB00116
ACCESSION: MSBNK-RIKEN_IMS-LQB00116
RECORD_TITLE: PC 38:6; LC-ESI-QTOF; MS2
DATE: 2023.12.21 (Created 2016.10.03)
AUTHORS: Kazutaka Ikeda, Hiroshi Tsugawa, Makoto Arita, RIKEN Center for Integrative Medical Sciences, Japan
LICENSE: CC BY
COPYRIGHT: Copyright(C) 2017 RIKEN IMS
COMMENT: Found in mouse heart; TwoDicalId=4; MgfFile=160902_Heart_DHA_Neg_12; MgfId=843
CH$NAME: PC 38:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C46H80NO8P
CH$EXACT_MASS: 805.562152
CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C46H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-46(49)55-44(43-54-56(50,51)53-41-40-47(3,4)5)42-52-45(48)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,27,29,33,35,44H,6-7,9,11-13,15,17-19,22,25-26,28,30-32,34,36-43H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,29-27-,35-33-
CH$LINK: INCHIKEY
IESVDEZGAHUQJU-SYGPSSPWSA-N
CH$LINK: PUBCHEM
CID:9940652
AC$INSTRUMENT: AB Sciex TripleTOF 5600+ system (Q-TOF) equipped with a DuoSpray ion source
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45V
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity UPLC Peptide BEH C18 column (50*2.1 mm; 1.7 um; 130A)(Waters Co.,Milford, MA, USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 45 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min 0% B; 1 min 0% B; 5 min 40% B; 7.5 min 64% B; 12.0 min 64% B; 12.5 min 82.5% B, 19 min 85% B; 20 min 95% B; 20.1 min 0% B; 25 min 0% B.
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.202155
AC$CHROMATOGRAPHY: SOLVENT A 1:1:3 acetonitrile:methanol:water (v/v/v) with 5 mM ammonium acetate and 10 nM EDTA.
AC$CHROMATOGRAPHY: SOLVENT B 100% isopropanol with 5 mM ammonium acetate and 10 nM EDTA.
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 864.5729
PK$SPLASH: splash10-057l-0098200810-6d224d0472663d3096f5
PK$NUM_PEAK: 212
PK$PEAK: m/z int. rel.int.
78.958 360 3
81.07 31 0
83.049 26 0
91.054 31 0
93.07 93 0
95.086 59 0
105.07 83 0
107.086 213 2
109.102 95 0
115.055 14 0
117.069 105 1
119.085 65 0
121.101 211 2
122.986 23 0
123.117 100 1
131.086 64 0
133.102 186 1
135.117 141 1
137.132 123 1
141.092 17 0
143.086 58 0
145.1 46 0
147.116 131 1
149.059 25 0
149.132 160 1
151.148 69 0
152.995 136 1
153.092 27 0
157.102 18 0
158.116 14 0
161.133 137 1
163.076 128 1
163.148 187 1
167.107 36 0
168.042 2325 24
169.123 14 0
171.118 27 0
172.125 23 0
173.132 39 0
175.148 198 2
177.091 64 0
177.164 856 8
179.105 18 0
181.123 57 0
183.141 20 0
185.134 26 0
187.147 55 0
189.164 186 1
191.109 66 0
191.18 922 9
193.122 41 0
195.141 44 0
199.147 22 0
201.163 59 0
203.106 55 0
203.18 243 2
205.123 34 0
205.193 24 0
206.059 63 0
207.139 44 0
209.155 31 0
213.164 48 0
215.18 42 0
217.123 82 0
217.195 134 1
218.128 10 0
219.137 36 0
221.153 25 0
224.068 2807 29
227.18 49 0
228.484 21 0
229.195 3899 40
231.136 59 0
233.153 23 0
235.169 14 0
241.194 131 1
242.079 317 3
243.14 49 0
245.154 33 0
249.184 995 10
254.437 221 2
254.476 17 0
255.196 18 0
255.232 56635 590
256.235 56 0
257.154 49 0
267.209 21 0
271.167 58 0
279.212 13 0
281.226 119 1
282.36 84 0
282.378 16 0
283.206 22 0
283.242 31381 327
283.289 14 0
283.337 19 0
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285.184 20 0
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307.206 19 0
309.221 397 4
315.231 35 0
317.225 33 0
325.217 48 0
326.208 296 3
327.143 22 0
327.232 95920 999
328.235 123 1
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329.32 28 0
329.949 11 0
341.247 21 0
391.224 428 4
406.273 120 1
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436.121 13 0
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462.297 2703 28
462.345 13 0
463.225 69 0
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473.431 27 0
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478.267 85 0
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480.259 29 0
480.307 19276 200
480.379 21 0
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481.3 15 0
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483.714 4 0
487.75 6 0
495.27 80 0
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534.296 1095 11
534.345 10 0
549.248 7 0
552.306 961 10
563.692 35 0
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789.565 19 0
789.603 30 0
789.637 14 0
790.085 11 0
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790.315 29 0
790.34 16 0
790.392 31 0
790.534 86720 904
790.607 53 0
791.156 11 0
791.251 14 0
791.539 602 6
791.753 21 0
792.002 8 0
792.083 10 0
792.543 30 0
793.662 12 0
794.787 9 0
795.019 11 0
795.793 7 0
796.457 18 0
797.312 20 0
797.633 14 0
797.997 8 0
799.803 9 0
801.143 8 0
802.957 9 0
804.516 11 0
804.554 23 0
805.497 2273 23
861.798 14 0
861.834 25 0
861.869 32 0
864.572 12052 125
865.578 32 0
867.293 11 0
869.495 24 0
//
system version 2.2.8-SNAPSHOT