ACCESSION: EA268214
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; 35%; R=30000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2682
CH$NAME: Reserpine
CH$NAME: (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-(3,4,5-trimethoxybenzoyl)oxy-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroisoquinolino[3,2-a]$b-carboline-1-carboxylic acid methyl ester
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C33H40N2O9
CH$EXACT_MASS: 608.2734
CH$SMILES: COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC
CH$IUPAC: InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
CH$LINK: CAS 50-55-5
CH$LINK: CHEBI 28487
CH$LINK: KEGG C06539
CH$LINK: PUBCHEM CID:5770
CH$LINK: INCHIKEY QEVHRUUCFGRFIF-MDEJGZGSSA-N
CH$LINK: CHEMSPIDER 5566
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 609.2816
MS$FOCUSED_ION: PRECURSOR_M/Z 609.2807
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  174.091 1 C11H12NO+ 174.0913 -2.19
  192.1017 1 C11H14NO2+ 192.1019 -1.17
  195.0648 1 C10H11O4+ 195.0652 -1.77
  204.1014 1 C12H14NO2+ 204.1019 -2.57
  224.1278 1 C12H18NO3+ 224.1281 -1.56
  236.1277 1 C13H18NO3+ 236.1281 -1.74
  336.159 1 C21H22NO3+ 336.1594 -1.19
  348.1585 1 C22H22NO3+ 348.1594 -2.53
  365.1853 1 C22H25N2O3+ 365.186 -1.94
  368.1486 1 C21H22NO5+ 368.1492 -1.84
  368.1855 1 C22H26NO4+ 368.1856 -0.31
  380.1847 1 C23H26NO4+ 380.1856 -2.46
  397.2113 1 C23H29N2O4+ 397.2122 -2.15
  404.1699 1 C21H26NO7+ 404.1704 -1.28
  434.1798 1 C22H28NO8+ 434.1809 -2.56
  436.1956 1 C22H30NO8+ 436.1966 -2.37
  448.1956 1 C23H30NO8+ 448.1966 -2.19
  577.2534 1 C32H37N2O8+ 577.2544 -1.82
  592.2532 1 C33H38NO9+ 592.2541 -1.6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  174.091 1851.1 9
  192.1017 1735.1 9
  195.0648 17843.5 93
  204.1014 1221.9 6
  224.1278 2838.6 14
  236.1277 12751 66
  336.159 4503 23
  348.1585 2814.3 14
  365.1853 23194 121
  368.1486 14168.3 73
  368.1855 2813.2 14
  380.1847 3196.8 16
  397.2113 181301.1 946
  404.1699 2775.4 14
  434.1798 4019.1 20
  436.1956 36952.9 192
  448.1956 191384.9 999
  577.2534 49456.4 258
  592.2532 5934.5 30
