ACCESSION: MSBNK-Washington_State_Univ-BML00537
RECORD_TITLE: Retrorsine; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.361

CH$NAME: Retrorsine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₅NO₆
CH$EXACT_MASS: 351.168188
CH$SMILES: CC=C1CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O)C
CH$IUPAC: InChI=1S/C18H25NO6/c1-3-12-8-11(2)18(23,10-20)17(22)24-9-13-4-6-19-7-5-14(15(13)19)25-16(12)21/h3-4,11,14-15,20,23H,5-10H2,1-2H3
CH$LINK: CAS 480-54-6
CH$LINK: CHEMSPIDER 10202249
CH$LINK: PUBCHEM CID:267891
CH$LINK: INCHIKEY BCJMNZRQJAVDLD-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.658
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 120
MS$FOCUSED_ION: PRECURSOR_M/Z 352.1755
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0900000000-eca870f83e3b56e09c3a
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  103.0528 165 354
  105.0713 73 157
  106.0612 36 77
  108.081 154 331
  108.0945 20 43
  109.0618 57 122
  109.0902 41 88
  110.0929 48 103
  118.0651 81 174
  119.068 24 52
  120.0808 465 999
  121.064 31 67
  121.0901 35 75
  122.0933 53 114
  122.1002 48 103
  123.081 78 168
  136.0751 23 49
  138.0915 219 470
  144.079 24 52
  145.0984 21 45
  148.0744 24 52
  151.0778 129 277
  169.0875 26 56
  220.1309 73 157
  324.1732 74 159
  352.1628 38 82
  352.1837 25 54
//