ACCESSION: MSBNK-Washington_State_Univ-BML00124
RECORD_TITLE: Laudanosine; 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 0.624

CH$NAME: Laudanosine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₇NO₄
CH$EXACT_MASS: 357.194008
CH$SMILES: CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC
CH$IUPAC: InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
CH$LINK: CAS 20412-65-1
CH$LINK: CHEMSPIDER 14792
CH$LINK: PUBCHEM CID:15548
CH$LINK: INCHIKEY KGPAYJZAMGEDIQ-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 4.567
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 151
MS$FOCUSED_ION: PRECURSOR_M/Z 358.2013
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0pbc-0920000000-79fdd4e9717733185d20
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  105.0709 42 71
  107.0468 98 167
  107.0557 23 39
  108.058 38 65
  115.0546 28 48
  121.0646 56 95
  124.0476 22 37
  127.0515 28 48
  129.0676 29 49
  131.0535 54 92
  133.0662 41 70
  135.0445 57 97
  136.0477 27 46
  143.0501 46 78
  144.0569 48 82
  145.0594 29 49
  145.086 92 157
  145.0967 48 82
  146.0747 46 78
  150.0707 100 170
  151.0744 587 999
  151.094 23 39
  151.1092 31 53
  158.0721 291 495
  159.0434 79 134
  159.0795 53 90
  162.0911 96 163
  163.0807 23 39
  165.0903 59 100
  173.086 38 65
  174.0661 174 296
  174.0928 46 78
  188.0939 20 34
  189.0869 86 146
  190.0846 306 521
  190.0949 23 39
  191.0919 171 291
  192.0931 23 39
  206.116 465 791
  206.1224 55 94
  206.1554 21 36
  226.0925 24 41
  238.0923 34 58
  251.1023 26 44
  266.0945 22 37
  269.1075 23 39
  281.1138 50 85
  284.1337 34 58
  296.1409 29 49
//