ACCESSION: MSBNK-RIKEN_IMS-LQB00438
RECORD_TITLE: Cer[NS] d43:1; 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 heart; TwoDicalId=1; MgfFile=160902_Heart_AA_Neg_20; MgfId=1581

CH$NAME: Cer[NS] d43:1
CH$COMPOUND_CLASS: Cer_NS
CH$FORMULA: C₄₃H₈₅NO₃
CH$EXACT_MASS: 664.1569999999999
CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCCCCCCCCCCC
CH$IUPAC: InChI=1S/C43H85NO3/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-39-43(47)44-41(40-45)42(46)38-36-34-32-30-28-26-16-14-12-10-8-6-4-2/h36,38,41-42,45-46H,3-35,37,39-40H2,1-2H3,(H,44,47)/b38-36+
CH$LINK: INCHIKEY QHPYSHVSWAOLHS-BSKJHSHCSA-N
CH$LINK: PUBCHEM CID:21259866

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 13.41847
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 722.6628

PK$SPLASH: splash10-08fr-0023509000-85467c0ad3960f2e3954
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  80.029 60 0
  95.049 92 0
  219.214 50 0
  221.226 60 0
  225.22 81 0
  235.207 411 3
  236.488 83 0
  237.221 15421 149
  239.236 545 5
  249.228 50 0
  250.252 734 7
  251.233 132 1
  255.229 204 1
  262.255 133 1
  262.416 158 1
  263.237 13719 132
  266.216 63 0
  266.248 2072 20
  268.262 2308 22
  278.248 80 0
  279.229 172 1
  280.269 80 0
  281.248 458 4
  298.273 927 8
  361.347 224 2
  362.222 90 0
  363.361 20602 199
  365.379 101 0
  365.398 60 0
  377.378 65 0
  379.197 83 0
  379.391 1560 15
  380.343 93 0
  380.388 17434 168
  381.336 97 0
  381.371 11496 111
  394.404 172 1
  395.387 60 0
  404.383 285 2
  405.126 286 2
  406.302 65 0
  406.403 74924 726
  406.453 109 1
  407.345 131 1
  407.403 70 0
  420.369 81 0
  420.385 504 4
  421.075 60 0
  421.38 92 0
  422.397 12881 124
  424.376 71 0
  424.409 266 2
  434.4 101 0
  436.413 205 1
  585.588 60 0
  587.601 162 1
  588.617 30 0
  596.618 80 0
  603.608 438 4
  612.604 81 0
  614.621 10295 99
  616.623 91 0
  626.604 71 0
  626.624 122 1
  630.614 12354 119
  631.618 85 0
  632.63 22031 213
  634.647 180 1
  644.625 754 7
  644.644 519 5
  660.557 695 6
  660.588 123 1
  662.353 90 0
  662.434 71 0
  662.5 106 1
  662.64 103191 999
  663.618 65 0
  663.643 284 2
  673.838 20 0
  674.977 20 0
  678.418 20 0
  684.602 35 0
  722.664 745 7
  722.718 23 0
  725.4 63 0
  725.815 61 0
//