ACCESSION: MSBNK-RIKEN_IMS-LQB00408
RECORD_TITLE: Cer[NP] t44:0; 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 lung; TwoDicalId=283; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1906

CH$NAME: Cer[NP] t44:0
CH$COMPOUND_CLASS: Cer_NP
CH$FORMULA: C₄₄H₈₉NO₄
CH$EXACT_MASS: 695.679155
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C44H89NO4/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(48)45-41(40-46)44(49)42(47)38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h41-42,44,46-47,49H,3-40H2,1-2H3,(H,45,48)
CH$LINK: INCHIKEY DFLSLCOGWUJURA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:10212158

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 13.38844
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 754.688

PK$SPLASH: splash10-0006-0012309000-53894b37a801114f81be
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  237.219 90 9
  246.979 131 13
  253.254 111 11
  266.252 30 3
  267.232 131 13
  267.27 40 4
  283.265 214 22
  295.263 1274 135
  300.986 70 7
  307.264 132 14
  308.287 121 12
  308.303 80 8
  312.291 100 10
  328.991 100 10
  338.353 80 8
  339.336 60 6
  349.347 202 21
  363.364 60 6
  364.357 63 6
  366.362 244 25
  366.382 164 17
  367.353 1225 130
  370.328 115 12
  377.364 80 8
  380.396 151 16
  381.369 144 15
  382.992 73 7
  392.363 101 10
  392.385 438 46
  394.38 73 7
  395.39 81 8
  404.385 121 12
  406.36 60 6
  406.393 111 11
  406.414 80 8
  407.384 70 7
  407.412 223 23
  408.364 92 9
  408.38 550 58
  408.394 163 17
  410.396 2441 259
  410.981 60 6
  422.397 1703 180
  422.425 112 11
  425.377 61 6
  436.411 129 13
  438.426 246 26
  438.445 60 6
  450.428 201 21
  529.51 60 6
  547.004 40 4
  615.615 91 9
  628.635 140 14
  631.596 50 5
  633.63 70 7
  645.652 40 4
  646.636 158 16
  650.627 50 5
  658.62 204 21
  658.642 306 32
  658.672 154 16
  662.613 86 9
  662.637 191 20
  662.671 60 6
  664.65 85 9
  676.638 162 17
  676.654 102 10
  676.674 122 12
  692.408 43 4
  692.494 50 5
  692.647 142 15
  693.65 201 21
  694.591 116 12
  694.637 3092 328
  694.66 9413 999
  694.682 2091 222
  694.742 55 5
  694.886 20 2
  695.655 27 2
  721.683 60 6
  754.623 40 4
  754.703 40 4
//