ACCESSION: MSBNK-RIKEN_IMS-LQB00069
RECORD_TITLE: Cer[NS] d45:1; 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=351; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=1981

CH$NAME: Cer[NS] d45:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₅H₈₉NO₃
CH$EXACT_MASS: 691.684240
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C45H89NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-35-37-39-41-45(49)46-43(42-47)44(48)40-38-36-34-32-30-28-26-18-16-14-12-10-8-6-4-2/h38,40,43-44,47-48H,3-37,39,41-42H2,1-2H3,(H,46,49)/b40-38+
CH$LINK: INCHIKEY VKKLYBSFAQGKDO-OGSMZCTISA-N
CH$LINK: PUBCHEM CID:138280526

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 13.65635
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 750.6931

PK$SPLASH: splash10-0006-0001209000-41c427c3871dac8e3b76
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  251.235 100 18
  265.245 101 18
  265.252 112 20
  265.261 194 36
  277.241 90 16
  277.263 60 11
  279.267 90 16
  291.266 244 45
  294.271 55 10
  296.299 60 11
  305.296 71 13
  349.342 93 17
  363.345 153 28
  363.368 341 63
  366.371 60 11
  367.354 60 11
  377.363 131 24
  380.385 336 62
  381.352 51 9
  381.363 70 13
  381.372 71 13
  392.36 101 18
  392.393 235 43
  395.384 115 21
  406.378 163 30
  406.386 337 62
  406.403 1102 205
  408.411 148 27
  420.396 50 9
  420.404 71 13
  420.416 356 66
  420.431 102 19
  420.442 60 11
  422.382 60 11
  422.401 50 9
  422.415 104 19
  434.413 50 9
  434.43 184 34
  436.419 60 11
  642.645 163 30
  642.676 43 8
  654.647 30 5
  658.634 296 55
  658.653 91 16
  658.673 122 22
  660.636 315 58
  660.659 448 83
  688.487 40 7
  690.647 1839 343
  690.666 5355 999
  690.682 1547 288
  690.699 1191 222
  750.533 20 3
  750.695 50 9
//