MassBank Record: MSBNK-RIKEN_IMS-LQB00206
ACCESSION: MSBNK-RIKEN_IMS-LQB00206
RECORD_TITLE: PE 40:6; LC-ESI-QTOF; MS2
DATE: 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 brain; TwoDicalId=6; MgfFile=160720_brain_AA_20_Neg; MgfId=1260
CH$NAME: PE 40:6
CH$COMPOUND_CLASS: PE
CH$FORMULA: C45H78NO8P
CH$EXACT_MASS: 792.0939999999999
CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCN)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,26,28,32,34,43H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33,35-42,46H2,1-2H3,(H,49,50)/b7-5-,13-11-,19-17-,22-21-,28-26-,34-32-
CH$LINK: INCHIKEY
XYYHNDVKALDFHQ-HSBBONCLSA-N
CH$LINK: PUBCHEM
CID:6426737
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 10.13184
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$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 790.538
PK$SPLASH: splash10-003r-0195100300-875894ace6290782942c
PK$NUM_PEAK: 121
PK$PEAK: m/z int. rel.int.
78.959 805 6
81.069 90 0
93.069 193 1
95.087 81 0
96.967 132 1
96.974 81 0
105.071 173 1
107.087 286 2
109.101 188 1
117.07 245 1
119.085 122 0
121.1 510 4
121.997 265 2
123.117 213 1
131.086 132 1
133.102 337 2
135.117 264 2
137.134 233 1
140.011 2462 19
147.118 234 1
149.13 234 1
149.14 111 0
151.152 91 0
152.996 172 1
153.092 101 0
157.1 91 0
159.117 77 0
161.13 183 1
163.075 297 2
163.148 448 3
167.109 84 0
173.141 75 0
175.149 296 2
177.092 142 1
177.165 1142 9
178.023 142 1
178.033 81 0
181.122 90 0
187.15 153 1
189.163 193 1
191.105 110 0
191.179 1102 8
193.126 111 0
195.433 94 0
196.037 4673 37
201.168 110 0
203.102 99 0
203.18 296 2
207.134 104 0
214.049 398 3
215.178 80 0
217.121 110 0
217.198 144 1
219.14 87 0
229.126 83 0
229.194 5159 41
231.136 115 0
241.195 243 1
243.143 80 0
249.172 244 1
249.187 1143 9
255.194 102 0
255.211 285 2
257.158 141 1
271.171 161 1
281.218 151 1
281.244 140 1
282.349 81 0
282.365 239 1
282.383 332 2
283.19 55 0
283.258 123803 999
283.507 73 0
283.976 61 0
284.262 146 1
285.26 63 0
291.209 93 0
297.218 122 0
297.237 81 0
309.221 480 3
310.282 60 0
325.214 81 0
326.191 103 0
326.202 224 1
326.216 282 2
327.051 111 0
327.233 87273 704
328.231 187 1
406.268 121 0
406.286 81 0
419.235 70 0
419.257 112 0
450.236 216 1
462.279 707 5
462.302 2902 23
478.331 30 0
478.805 114 0
480.309 21690 175
480.364 122 0
481.3 52 0
482.959 36 0
506.263 1580 12
506.33 35 0
524.248 173 1
524.275 967 7
524.318 112 0
655.082 66 0
703.532 73 0
716.593 104 0
772.518 43 0
787.995 92 0
788.019 71 0
788.049 286 2
788.079 163 1
788.105 100 0
789.497 40 0
790.322 40 0
790.534 49398 399
791.502 69 0
791.532 235 1
791.566 163 1
//