ACCESSION: MSBNK-RIKEN_IMS-LQB00483
RECORD_TITLE: PC 37:6; 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=234; MgfFile=160902_Heart_DHA_Neg_12; MgfId=762

CH$NAME: PC 37:6
CH$COMPOUND_CLASS: PC
CH$FORMULA: C₄₅H₇₈NO₈P
CH$EXACT_MASS: 791.546502
CH$SMILES: CCCCCCCCCCCCCCC(=O)OCC(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
CH$IUPAC: InChI=1S/C45H78NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46(3,4)5)41-51-44(47)37-35-33-31-29-27-19-17-15-13-11-9-7-2/h8,10,14,16,20-21,23-24,26,28,32,34,43H,6-7,9,11-13,15,17-19,22,25,27,29-31,33,35-42H2,1-5H3/b10-8-,16-14-,21-20-,24-23-,28-26-,34-32-
CH$LINK: INCHIKEY GEINPYKZLFHHIL-BDWYRQGHSA-N
CH$LINK: PUBCHEM CID:16666986

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 8.886827
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 850.5575

PK$SPLASH: splash10-004i-0033000910-f47f248f4ae33f5a595b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  168.04 20 6
  175.145 30 9
  177.164 20 6
  191.181 40 12
  215.179 30 9
  224.069 50 15
  229.191 131 41
  241.214 735 231
  249.19 30 9
  255.226 65 20
  279.218 23 7
  283.24 479 151
  283.255 102 32
  283.265 131 41
  301.216 20 6
  303.235 20 6
  309.227 20 6
  313.21 61 19
  327.23 1660 523
  448.283 60 18
  466.285 244 76
  466.297 81 25
  479.288 30 9
  480.299 50 15
  552.297 20 6
  758.557 20 6
  763.508 53 16
  768.491 20 6
  776.433 31 9
  776.476 166 52
  776.5 662 208
  776.521 3169 999
  789.51 21 6
  790.477 111 35
  790.492 151 47
  790.502 122 38
  790.517 214 67
  850.515 50 15
  850.532 71 22
  850.565 520 164
//