ACCESSION: MSBNK-RIKEN_IMS-LQB00070
RECORD_TITLE: Cer[NS] d46:1; 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=50; MgfFile=160901_Lung_normal_Neg_02_never; MgfId=2017

CH$NAME: Cer[NS] d46:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₆H₉₁NO₃
CH$EXACT_MASS: 705.699890
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C46H91NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-46(50)47-44(43-48)45(49)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h39,41,44-45,48-49H,3-38,40,42-43H2,1-2H3,(H,47,50)/b41-39+
CH$LINK: INCHIKEY VEMKTJHNOOUCRU-OHYVAXEESA-N
CH$LINK: PUBCHEM CID:138278543

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 13.77286
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 764.7082

PK$SPLASH: splash10-0udi-0012302900-1e303ce6d35187c231ec
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  237.214 90 1
  253.249 60 0
  263.237 111 1
  263.252 103 1
  265.252 5073 66
  267.267 218 2
  267.28 121 1
  277.25 43 0
  278.273 91 1
  278.286 245 3
  279.268 112 1
  283.263 81 1
  291.267 5476 71
  293.283 347 4
  294.278 712 9
  296.278 112 1
  296.294 848 11
  306.272 80 1
  309.275 160 2
  319.29 81 1
  319.303 172 2
  322.309 120 1
  326.287 81 1
  326.307 265 3
  349.347 367 4
  366.367 204 2
  367.351 194 2
  375.365 92 1
  376.214 72 0
  377.376 6100 79
  379.396 72 0
  392.386 1788 23
  393.417 317 4
  394.374 410 5
  394.403 4719 61
  395.356 195 2
  395.387 4250 55
  405.391 101 1
  405.411 112 1
  408.369 112 1
  408.38 142 1
  408.4 203 2
  418.398 130 1
  419.096 103 1
  420.418 23947 313
  421.387 94 1
  423.413 122 1
  434.406 188 2
  435.411 113 1
  436.41 3664 47
  438.422 143 1
  438.443 71 0
  448.413 91 1
  448.451 357 4
  629.644 40 0
  630.643 50 0
  645.658 151 1
  654.652 51 0
  656.639 784 10
  656.664 2165 28
  656.683 1298 16
  658.662 63 0
  668.662 50 0
  672.538 41 0
  672.659 5126 67
  672.739 83 1
  674.677 8661 113
  674.745 108 1
  676.704 30 0
  686.672 326 4
  686.7 161 2
  702.392 60 0
  702.439 194 2
  702.471 204 2
  702.496 112 1
  704.446 43 0
  704.683 76444 999
  705.238 42 0
  705.424 52 0
  705.656 81 1
  705.696 204 2
  764.66 50 0
  764.689 305 3
  764.736 173 2
//