ACCESSION: EA268203
RECORD_TITLE: Reserpine; LC-ESI-ITFT; MS2; 30%; R=7500; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$ANNOTATION: m/z num {formula mass error(ppm)}
  174.0913 1 C11H12NO+ 174.0913 -0.35
  188.1078 1 C12H14NO+ 188.107 4.09
  192.1014 1 C11H14NO2+ 192.1019 -2.84
  195.0651 1 C10H11O4+ 195.0652 -0.64
  224.1274 1 C12H18NO3+ 224.1281 -3.08
  236.1282 1 C13H18NO3+ 236.1281 0.17
  365.1859 1 C22H25N2O3+ 365.186 -0.22
  368.1848 1 C22H26NO4+ 368.1856 -2.13
  397.2121 1 C23H29N2O4+ 397.2122 -0.29
  436.1968 1 C22H30NO8+ 436.1966 0.43
  448.1956 1 C23H30NO8+ 448.1966 -2.31
  577.2531 1 C32H37N2O8+ 577.2544 -2.33
  609.2807 1 C33H41N2O9+ 609.2807 0.12
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  174.0913 86495.5 380
  188.1078 3433.2 15
  192.1014 12611.2 55
  195.0651 227095.6 999
  224.1274 13172.1 57
  236.1282 25211.3 110
  365.1859 20972.7 92
  368.1848 7008.6 30
  397.2121 146386.1 643
  436.1968 5811.9 25
  448.1956 29930.9 131
  577.2531 5515 24
  609.2807 73626.8 323
